REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hjl_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSALSKAQKA AVLLLSLPEE VSMNIVKELS EEELQKLFAL AKDLESVPEE DATA SEQUENCE EIENIAEELL DEIKKAGIKI KKPEEFIENI KKVIPPTLAE KFRGILELGD DATA SEQUENCE AEKILKEIEK VDSRILASLL KNEHPQTIAL FLSQLSPKKS AEIIQNLPEE DATA SEQUENCE LKKEVVKRIA TLENVNVQYV KELAQILLEE ISSLGAKEAL KLEGTAVAAE DATA SEQUENCE LLNTLDKETR ELILQSIGQE DPLLEERIRE KMFTFEDIRK LSDRDIIEIL DATA SEQUENCE KVVDKNTLMI ALLGAPEDIK QKFLSNMSKR AAKLFLEDME ALGPVKKSEI DATA SEQUENCE EKAQRQVVNI IRKMIDEGKI E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.599 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 6 S N -0.173 115.526 115.700 -0.001 0.000 2.348 6 S HA 0.150 4.620 4.470 -0.001 0.000 0.219 6 S C 2.371 176.971 174.600 -0.001 0.000 1.033 6 S CA 1.968 60.168 58.200 -0.000 0.000 0.974 6 S CB -0.038 63.161 63.200 -0.000 0.000 0.868 6 S HN 1.225 nan 8.310 nan 0.000 0.459 7 A N 1.421 124.240 122.820 -0.002 0.000 1.969 7 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 7 A C 2.087 179.669 177.584 -0.003 0.000 1.169 7 A CA 1.471 53.506 52.037 -0.003 0.000 0.635 7 A CB -0.784 18.214 19.000 -0.003 0.000 0.810 7 A HN 0.550 nan 8.150 nan 0.000 0.445 8 L N -0.341 120.881 121.223 -0.002 0.000 2.046 8 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 8 L C 2.492 179.362 176.870 -0.001 0.000 1.077 8 L CA 2.582 57.420 54.840 -0.002 0.000 0.747 8 L CB -0.834 41.224 42.059 -0.002 0.000 0.896 8 L HN 0.307 nan 8.230 nan 0.000 0.432 9 S N -1.110 114.590 115.700 -0.000 0.000 2.387 9 S HA -0.143 4.327 4.470 -0.001 0.000 0.226 9 S C 1.995 176.597 174.600 0.003 0.000 1.026 9 S CA 1.098 59.298 58.200 0.001 0.000 0.972 9 S CB -0.124 63.077 63.200 0.002 0.000 0.814 9 S HN 0.528 nan 8.310 nan 0.000 0.477 10 K N 1.050 121.451 120.400 0.002 0.000 2.057 10 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 10 K C 2.367 178.968 176.600 0.000 0.000 1.049 10 K CA 1.280 57.568 56.287 0.003 0.000 0.931 10 K CB -0.374 32.127 32.500 0.001 0.000 0.714 10 K HN 0.392 nan 8.250 nan 0.000 0.440 11 A N 1.369 124.187 122.820 -0.004 0.000 1.933 11 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 11 A C 2.056 179.635 177.584 -0.007 0.000 1.175 11 A CA 1.431 53.463 52.037 -0.009 0.000 0.628 11 A CB -0.450 18.544 19.000 -0.011 0.000 0.814 11 A HN 0.310 nan 8.150 nan 0.000 0.444 12 Q N -0.470 119.328 119.800 -0.002 0.000 2.119 12 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 12 Q C 2.094 178.096 176.000 0.004 0.000 0.972 12 Q CA 1.591 57.395 55.803 0.000 0.000 0.847 12 Q CB -0.146 28.593 28.738 0.001 0.000 0.903 12 Q HN 0.637 nan 8.270 nan 0.000 0.433 13 K N 0.338 120.743 120.400 0.008 0.000 2.002 13 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 13 K C 2.160 178.773 176.600 0.022 0.000 1.048 13 K CA 1.179 57.477 56.287 0.018 0.000 0.930 13 K CB -0.255 32.260 32.500 0.025 0.000 0.714 13 K HN 0.148 nan 8.250 nan 0.000 0.438 14 A N 1.589 124.416 122.820 0.012 0.000 1.917 14 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 14 A C 2.375 179.958 177.584 -0.002 0.000 1.182 14 A CA 2.207 54.246 52.037 0.005 0.000 0.633 14 A CB -0.844 18.150 19.000 -0.011 0.000 0.819 14 A HN 0.393 nan 8.150 nan 0.000 0.448 15 A N -0.766 122.049 122.820 -0.009 0.000 1.877 15 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 15 A C 2.253 179.845 177.584 0.014 0.000 1.186 15 A CA 1.942 53.975 52.037 -0.007 0.000 0.620 15 A CB -0.958 18.043 19.000 0.001 0.000 0.822 15 A HN 0.456 nan 8.150 nan 0.000 0.443 16 V N -0.000 119.918 119.914 0.008 0.000 2.358 16 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 16 V C 2.551 178.642 176.094 -0.006 0.000 1.047 16 V CA 1.741 64.034 62.300 -0.011 0.000 1.035 16 V CB -0.780 31.025 31.823 -0.031 0.000 0.658 16 V HN 0.550 nan 8.190 nan 0.000 0.452 17 L N -0.713 120.535 121.223 0.041 0.000 2.012 17 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 17 L C 2.511 179.436 176.870 0.091 0.000 1.073 17 L CA 1.513 56.418 54.840 0.109 0.000 0.748 17 L CB -0.629 41.500 42.059 0.117 0.000 0.891 17 L HN 0.340 nan 8.230 nan 0.000 0.431 18 L N -0.120 121.134 121.223 0.052 0.000 2.043 18 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 18 L C 2.232 179.147 176.870 0.075 0.000 1.075 18 L CA 1.929 56.797 54.840 0.046 0.000 0.752 18 L CB -0.345 41.714 42.059 0.000 0.000 0.891 18 L HN 0.142 nan 8.230 nan 0.000 0.432 19 L N -1.945 119.319 121.223 0.069 0.000 2.341 19 L HA -0.008 4.332 4.340 -0.001 0.000 0.214 19 L C 2.117 178.999 176.870 0.021 0.000 1.115 19 L CA 0.738 55.617 54.840 0.065 0.000 0.820 19 L CB -0.307 41.789 42.059 0.062 0.000 0.944 19 L HN 0.155 nan 8.230 nan 0.000 0.452 20 S N -0.706 114.988 115.700 -0.010 0.000 2.475 20 S HA 0.212 4.681 4.470 -0.001 0.000 0.224 20 S C 0.897 175.574 174.600 0.127 0.000 1.042 20 S CA -0.241 57.900 58.200 -0.099 0.000 0.935 20 S CB 0.161 63.088 63.200 -0.455 0.000 0.801 20 S HN 0.081 nan 8.310 nan 0.000 0.509 21 L N 2.628 124.007 121.223 0.260 0.000 2.482 21 L HA 0.154 4.494 4.340 -0.001 0.000 0.273 21 L C -2.274 174.704 176.870 0.179 0.000 1.228 21 L CA -1.632 53.392 54.840 0.307 0.000 0.827 21 L CB -0.319 41.854 42.059 0.191 0.000 1.099 21 L HN 0.024 nan 8.230 nan 0.000 0.494 22 P HA 0.009 nan 4.420 nan 0.000 0.269 22 P C 0.042 177.380 177.300 0.063 0.000 1.215 22 P CA -0.106 63.044 63.100 0.084 0.000 0.780 22 P CB 0.446 32.178 31.700 0.054 0.000 0.898 23 E N 1.096 121.327 120.200 0.051 0.000 2.204 23 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 23 E C 1.253 177.874 176.600 0.034 0.000 0.990 23 E CA 1.210 57.636 56.400 0.043 0.000 0.821 23 E CB -0.035 29.687 29.700 0.036 0.000 0.750 23 E HN 0.561 nan 8.360 nan 0.000 0.477 24 E N 0.404 120.621 120.200 0.028 0.000 2.077 24 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 24 E C 2.121 178.732 176.600 0.019 0.000 0.989 24 E CA 1.030 57.442 56.400 0.020 0.000 0.800 24 E CB -0.106 29.602 29.700 0.014 0.000 0.746 24 E HN 0.039 nan 8.360 nan 0.000 0.452 25 V N 0.854 120.782 119.914 0.023 0.000 2.283 25 V HA -0.209 3.910 4.120 -0.001 0.000 0.243 25 V C 2.287 178.397 176.094 0.026 0.000 1.039 25 V CA 1.884 64.196 62.300 0.021 0.000 1.016 25 V CB -0.591 31.245 31.823 0.021 0.000 0.650 25 V HN 0.397 nan 8.190 nan 0.000 0.449 26 S N 1.134 116.857 115.700 0.039 0.000 2.489 26 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 26 S C 1.999 176.620 174.600 0.035 0.000 0.995 26 S CA 1.346 59.571 58.200 0.041 0.000 0.934 26 S CB -0.556 62.678 63.200 0.058 0.000 0.771 26 S HN 0.696 nan 8.310 nan 0.000 0.522 27 M N 1.660 121.279 119.600 0.032 0.000 2.159 27 M HA -0.023 4.456 4.480 -0.001 0.000 0.263 27 M C 1.626 177.939 176.300 0.021 0.000 1.063 27 M CA 1.623 56.941 55.300 0.029 0.000 1.110 27 M CB -0.829 31.787 32.600 0.026 0.000 1.374 27 M HN 0.080 nan 8.290 nan 0.000 0.411 28 N N 1.548 120.257 118.700 0.016 0.000 2.188 28 N HA -0.013 4.726 4.740 -0.001 0.000 0.184 28 N C 1.900 177.414 175.510 0.006 0.000 1.018 28 N CA 1.575 54.631 53.050 0.010 0.000 0.858 28 N CB -0.310 38.182 38.487 0.007 0.000 0.989 28 N HN 0.495 nan 8.380 nan 0.000 0.426 29 I N 0.778 121.353 120.570 0.007 0.000 2.179 29 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 29 I C 2.184 178.296 176.117 -0.008 0.000 1.088 29 I CA 0.867 62.166 61.300 -0.002 0.000 1.357 29 I CB -0.316 37.684 38.000 -0.000 0.000 1.051 29 I HN -0.108 nan 8.210 nan 0.000 0.409 30 V N 0.933 120.848 119.914 0.003 0.000 2.343 30 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 30 V C 2.405 178.503 176.094 0.006 0.000 1.051 30 V CA 1.882 64.185 62.300 0.006 0.000 1.036 30 V CB -0.686 31.160 31.823 0.037 0.000 0.654 30 V HN 0.396 nan 8.190 nan 0.000 0.451 31 K N -0.221 120.184 120.400 0.009 0.000 2.057 31 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 31 K C 2.136 178.737 176.600 0.001 0.000 1.049 31 K CA 1.641 57.933 56.287 0.008 0.000 0.931 31 K CB -0.157 32.348 32.500 0.009 0.000 0.714 31 K HN 0.563 nan 8.250 nan 0.000 0.440 32 E N 0.242 120.440 120.200 -0.003 0.000 2.112 32 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 32 E C -0.078 176.514 176.600 -0.013 0.000 0.979 32 E CA 0.174 56.570 56.400 -0.007 0.000 0.814 32 E CB 0.129 29.824 29.700 -0.008 0.000 0.762 32 E HN 0.011 nan 8.360 nan 0.000 0.460 33 L N 1.738 122.949 121.223 -0.021 0.000 2.426 33 L HA 0.016 4.355 4.340 -0.001 0.000 0.271 33 L C 0.781 177.635 176.870 -0.026 0.000 1.169 33 L CA 0.236 55.056 54.840 -0.033 0.000 0.836 33 L CB 0.973 42.997 42.059 -0.058 0.000 1.112 33 L HN -0.007 nan 8.230 nan 0.000 0.465 34 S N 1.417 117.101 115.700 -0.027 0.000 2.641 34 S HA 0.180 4.649 4.470 -0.001 0.000 0.261 34 S C 0.961 175.549 174.600 -0.019 0.000 1.257 34 S CA -0.261 57.929 58.200 -0.017 0.000 0.983 34 S CB 0.725 63.917 63.200 -0.014 0.000 0.990 34 S HN 0.586 nan 8.310 nan 0.000 0.572 35 E N 0.370 120.569 120.200 -0.002 0.000 2.107 35 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 35 E C 1.923 178.523 176.600 0.001 0.000 0.982 35 E CA 1.649 58.056 56.400 0.012 0.000 0.809 35 E CB -0.377 29.340 29.700 0.029 0.000 0.756 35 E HN 0.818 nan 8.360 nan 0.000 0.459 36 E N 0.143 120.340 120.200 -0.006 0.000 2.085 36 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 36 E C 1.803 178.380 176.600 -0.038 0.000 0.994 36 E CA 1.457 57.851 56.400 -0.011 0.000 0.801 36 E CB -0.014 29.681 29.700 -0.008 0.000 0.743 36 E HN 0.365 nan 8.360 nan 0.000 0.453 37 E N 0.308 120.475 120.200 -0.055 0.000 2.047 37 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 37 E C 2.302 178.805 176.600 -0.162 0.000 0.987 37 E CA 1.073 57.422 56.400 -0.085 0.000 0.799 37 E CB -0.088 29.569 29.700 -0.072 0.000 0.752 37 E HN 0.281 nan 8.360 nan 0.000 0.449 38 L N 1.004 122.107 121.223 -0.201 0.000 2.042 38 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 38 L C 2.592 179.101 176.870 -0.600 0.000 1.076 38 L CA 0.972 55.547 54.840 -0.442 0.000 0.749 38 L CB -0.306 41.575 42.059 -0.297 0.000 0.893 38 L HN 0.158 nan 8.230 nan 0.000 0.432 39 Q N -0.022 119.676 119.800 -0.171 0.000 2.172 39 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 39 Q C 2.173 178.169 176.000 -0.007 0.000 0.964 39 Q CA 1.197 57.023 55.803 0.038 0.000 0.855 39 Q CB -0.118 28.680 28.738 0.100 0.000 0.918 39 Q HN 0.503 nan 8.270 nan 0.000 0.444 40 K N 0.398 120.760 120.400 -0.064 0.000 2.057 40 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 40 K C 2.259 178.817 176.600 -0.069 0.000 1.049 40 K CA 0.803 57.062 56.287 -0.046 0.000 0.931 40 K CB -0.137 32.334 32.500 -0.048 0.000 0.714 40 K HN 0.148 nan 8.250 nan 0.000 0.440 41 L N -0.091 121.030 121.223 -0.170 0.000 2.083 41 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 41 L C 2.225 179.038 176.870 -0.095 0.000 1.083 41 L CA 1.055 55.785 54.840 -0.182 0.000 0.752 41 L CB -0.376 41.510 42.059 -0.289 0.000 0.899 41 L HN 0.068 nan 8.230 nan 0.000 0.433 42 F N -0.018 119.931 119.950 -0.002 0.000 2.146 42 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 42 F C 2.611 178.408 175.800 -0.004 0.000 1.096 42 F CA 0.849 58.847 58.000 -0.003 0.000 1.275 42 F CB -1.254 37.745 39.000 -0.003 0.000 1.008 42 F HN -0.008 nan 8.300 nan 0.000 0.480 43 A N 0.196 123.118 122.820 0.170 0.000 1.933 43 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 43 A C 2.290 179.909 177.584 0.059 0.000 1.175 43 A CA 1.279 53.372 52.037 0.093 0.000 0.628 43 A CB -1.116 17.922 19.000 0.063 0.000 0.814 43 A HN 0.378 nan 8.150 nan 0.000 0.444 44 L N -0.799 120.450 121.223 0.043 0.000 2.017 44 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 44 L C 3.111 180.001 176.870 0.033 0.000 1.073 44 L CA 1.217 56.072 54.840 0.025 0.000 0.745 44 L CB -0.508 41.554 42.059 0.006 0.000 0.894 44 L HN 0.438 nan 8.230 nan 0.000 0.432 45 A N -0.197 122.657 122.820 0.056 0.000 1.873 45 A HA -0.244 4.075 4.320 -0.001 0.000 0.215 45 A C 2.383 179.993 177.584 0.042 0.000 1.186 45 A CA 1.850 53.919 52.037 0.054 0.000 0.616 45 A CB -0.456 18.598 19.000 0.090 0.000 0.823 45 A HN 0.311 nan 8.150 nan 0.000 0.442 46 K N -0.680 119.752 120.400 0.054 0.000 2.147 46 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 46 K C 0.852 177.464 176.600 0.020 0.000 1.049 46 K CA 1.750 58.057 56.287 0.033 0.000 0.936 46 K CB -0.154 32.369 32.500 0.038 0.000 0.722 46 K HN 0.386 nan 8.250 nan 0.000 0.446 47 D N 0.172 120.586 120.400 0.022 0.000 2.325 47 D HA 0.094 4.733 4.640 -0.001 0.000 0.225 47 D C -0.318 175.986 176.300 0.007 0.000 1.096 47 D CA -0.080 53.928 54.000 0.013 0.000 0.844 47 D CB 0.167 40.975 40.800 0.015 0.000 0.925 47 D HN 0.097 nan 8.370 nan 0.000 0.513 48 L N 1.316 122.543 121.223 0.007 0.000 2.485 48 L HA 0.102 4.441 4.340 -0.001 0.000 0.275 48 L C 0.981 177.848 176.870 -0.005 0.000 1.207 48 L CA 0.144 54.984 54.840 0.000 0.000 0.855 48 L CB 0.594 42.652 42.059 -0.002 0.000 1.114 48 L HN 0.065 nan 8.230 nan 0.000 0.485 49 E N 1.117 121.312 120.200 -0.008 0.000 2.390 49 E HA 0.086 4.436 4.350 -0.001 0.000 0.261 49 E C -0.114 176.476 176.600 -0.016 0.000 1.076 49 E CA -0.352 56.041 56.400 -0.012 0.000 0.905 49 E CB 0.839 30.531 29.700 -0.013 0.000 0.984 49 E HN 0.646 nan 8.360 nan 0.000 0.427 50 S N 0.659 116.346 115.700 -0.022 0.000 2.576 50 S HA 0.350 4.819 4.470 -0.001 0.000 0.276 50 S C -0.195 174.389 174.600 -0.027 0.000 1.339 50 S CA -0.908 57.276 58.200 -0.026 0.000 1.039 50 S CB 1.012 64.191 63.200 -0.035 0.000 0.902 50 S HN 0.227 nan 8.310 nan 0.000 0.516 51 V N 3.238 123.136 119.914 -0.026 0.000 2.686 51 V HA 0.445 4.564 4.120 -0.001 0.000 0.306 51 V C -2.540 173.540 176.094 -0.024 0.000 1.065 51 V CA -2.103 60.183 62.300 -0.024 0.000 0.894 51 V CB 1.693 33.505 31.823 -0.019 0.000 1.004 51 V HN 0.752 nan 8.190 nan 0.000 0.424 52 P HA 0.019 nan 4.420 nan 0.000 0.266 52 P C 0.892 178.183 177.300 -0.015 0.000 1.193 52 P CA 0.362 63.449 63.100 -0.021 0.000 0.770 52 P CB 0.803 32.492 31.700 -0.019 0.000 0.836 53 E N 2.077 122.270 120.200 -0.013 0.000 2.085 53 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 53 E C 1.603 178.200 176.600 -0.006 0.000 0.994 53 E CA 1.343 57.737 56.400 -0.010 0.000 0.801 53 E CB -0.036 29.660 29.700 -0.006 0.000 0.743 53 E HN 0.543 nan 8.360 nan 0.000 0.453 54 E N 0.090 120.288 120.200 -0.004 0.000 2.118 54 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 54 E C 1.769 178.369 176.600 -0.000 0.000 0.992 54 E CA 1.425 57.825 56.400 -0.001 0.000 0.804 54 E CB 0.075 29.775 29.700 -0.000 0.000 0.741 54 E HN 0.360 nan 8.360 nan 0.000 0.458 55 E N 0.015 120.213 120.200 -0.004 0.000 2.216 55 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 55 E C 2.110 178.707 176.600 -0.004 0.000 0.988 55 E CA 0.606 57.005 56.400 -0.003 0.000 0.834 55 E CB 0.061 29.757 29.700 -0.006 0.000 0.772 55 E HN 0.381 nan 8.360 nan 0.000 0.479 56 I N 1.315 121.880 120.570 -0.008 0.000 2.315 56 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 56 I C 2.087 178.199 176.117 -0.007 0.000 1.117 56 I CA 1.102 62.394 61.300 -0.013 0.000 1.404 56 I CB -0.178 37.809 38.000 -0.022 0.000 1.071 56 I HN 0.103 nan 8.210 nan 0.000 0.419 57 E N 0.867 121.067 120.200 -0.000 0.000 2.077 57 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 57 E C 1.859 178.472 176.600 0.021 0.000 0.989 57 E CA 1.103 57.509 56.400 0.011 0.000 0.800 57 E CB -0.092 29.614 29.700 0.011 0.000 0.746 57 E HN 0.475 nan 8.360 nan 0.000 0.452 58 N N 0.831 119.540 118.700 0.016 0.000 2.142 58 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 58 N C 1.933 177.459 175.510 0.026 0.000 1.023 58 N CA 0.865 53.927 53.050 0.020 0.000 0.852 58 N CB -0.167 38.328 38.487 0.013 0.000 0.998 58 N HN 0.181 nan 8.380 nan 0.000 0.424 59 I N 1.211 121.793 120.570 0.020 0.000 2.226 59 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 59 I C 2.328 178.474 176.117 0.049 0.000 1.100 59 I CA 1.058 62.373 61.300 0.025 0.000 1.374 59 I CB -0.282 37.722 38.000 0.008 0.000 1.057 59 I HN 0.063 nan 8.210 nan 0.000 0.413 60 A N 0.397 123.244 122.820 0.044 0.000 1.877 60 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 60 A C 2.205 179.892 177.584 0.173 0.000 1.186 60 A CA 1.778 53.867 52.037 0.087 0.000 0.620 60 A CB -0.597 18.424 19.000 0.035 0.000 0.822 60 A HN 0.448 nan 8.150 nan 0.000 0.443 61 E N -0.792 119.472 120.200 0.106 0.000 2.152 61 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 61 E C 2.041 178.683 176.600 0.071 0.000 0.983 61 E CA 0.881 57.334 56.400 0.088 0.000 0.818 61 E CB -0.056 29.677 29.700 0.054 0.000 0.758 61 E HN 0.771 nan 8.360 nan 0.000 0.467 62 E N 1.008 121.247 120.200 0.065 0.000 2.028 62 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 62 E C 2.201 178.840 176.600 0.066 0.000 0.988 62 E CA 0.603 57.033 56.400 0.051 0.000 0.799 62 E CB -0.000 29.724 29.700 0.040 0.000 0.755 62 E HN 0.209 nan 8.360 nan 0.000 0.447 63 L N 0.740 122.029 121.223 0.110 0.000 2.043 63 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 63 L C 2.758 179.699 176.870 0.119 0.000 1.075 63 L CA 0.769 55.703 54.840 0.156 0.000 0.752 63 L CB -0.362 41.860 42.059 0.272 0.000 0.891 63 L HN 0.279 nan 8.230 nan 0.000 0.432 64 L N 0.139 121.439 121.223 0.128 0.000 2.017 64 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 64 L C 2.052 178.868 176.870 -0.091 0.000 1.073 64 L CA 2.145 56.927 54.840 -0.098 0.000 0.745 64 L CB -0.576 41.472 42.059 -0.019 0.000 0.894 64 L HN 0.238 nan 8.230 nan 0.000 0.432 65 D N -1.049 119.337 120.400 -0.023 0.000 2.144 65 D HA -0.236 4.403 4.640 -0.001 0.000 0.200 65 D C 2.116 178.401 176.300 -0.025 0.000 0.978 65 D CA 1.256 55.242 54.000 -0.024 0.000 0.833 65 D CB 0.071 40.869 40.800 -0.003 0.000 0.961 65 D HN 0.522 nan 8.370 nan 0.000 0.470 66 E N -0.250 119.944 120.200 -0.011 0.000 2.047 66 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 66 E C 2.306 178.892 176.600 -0.023 0.000 0.987 66 E CA 1.329 57.724 56.400 -0.007 0.000 0.799 66 E CB -0.176 29.533 29.700 0.014 0.000 0.752 66 E HN 0.582 nan 8.360 nan 0.000 0.449 67 I N -1.841 118.703 120.570 -0.045 0.000 2.617 67 I HA -0.108 4.061 4.170 -0.001 0.000 0.256 67 I C 1.807 177.874 176.117 -0.083 0.000 1.167 67 I CA 0.956 62.216 61.300 -0.067 0.000 1.469 67 I CB -0.212 37.729 38.000 -0.098 0.000 1.098 67 I HN -0.051 nan 8.210 nan 0.000 0.436 68 K N 1.852 122.196 120.400 -0.094 0.000 2.057 68 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 68 K C 2.117 178.688 176.600 -0.049 0.000 1.050 68 K CA 1.483 57.723 56.287 -0.078 0.000 0.935 68 K CB -0.055 32.399 32.500 -0.077 0.000 0.715 68 K HN 0.348 nan 8.250 nan 0.000 0.439 69 K N 0.275 120.652 120.400 -0.038 0.000 2.217 69 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 69 K C 1.939 178.525 176.600 -0.023 0.000 1.051 69 K CA 0.878 57.149 56.287 -0.026 0.000 0.952 69 K CB 0.055 32.544 32.500 -0.019 0.000 0.736 69 K HN 0.098 nan 8.250 nan 0.000 0.453 70 A N 0.617 123.422 122.820 -0.026 0.000 2.119 70 A HA 0.073 4.392 4.320 -0.001 0.000 0.217 70 A C 1.341 178.912 177.584 -0.023 0.000 1.153 70 A CA 1.163 53.188 52.037 -0.021 0.000 0.692 70 A CB -0.288 18.700 19.000 -0.020 0.000 0.799 70 A HN 0.404 nan 8.150 nan 0.000 0.458 71 G N -1.685 107.097 108.800 -0.030 0.000 2.173 71 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.174 71 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.174 71 G C -0.382 174.498 174.900 -0.033 0.000 1.025 71 G CA -0.020 45.063 45.100 -0.028 0.000 0.706 71 G HN 0.305 nan 8.290 nan 0.000 0.499 72 I N 0.453 120.995 120.570 -0.047 0.000 2.406 72 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 72 I C 0.107 176.181 176.117 -0.071 0.000 0.999 72 I CA -1.140 60.128 61.300 -0.054 0.000 1.124 72 I CB 1.823 39.787 38.000 -0.061 0.000 1.289 72 I HN 0.007 nan 8.210 nan 0.000 0.441 73 K N 6.173 126.539 120.400 -0.057 0.000 2.276 73 K HA 0.504 4.824 4.320 -0.001 0.000 0.283 73 K C -0.778 175.777 176.600 -0.074 0.000 1.044 73 K CA -0.049 56.203 56.287 -0.059 0.000 0.944 73 K CB 0.678 33.155 32.500 -0.038 0.000 1.012 73 K HN 0.339 nan 8.250 nan 0.000 0.472 74 I N 4.395 124.909 120.570 -0.094 0.000 2.405 74 I HA 0.145 4.314 4.170 -0.001 0.000 0.280 74 I C 0.753 176.834 176.117 -0.060 0.000 1.027 74 I CA -0.350 60.884 61.300 -0.109 0.000 1.161 74 I CB 1.158 39.031 38.000 -0.212 0.000 1.300 74 I HN 0.642 nan 8.210 nan 0.000 0.463 75 K N 3.965 124.346 120.400 -0.031 0.000 2.103 75 K HA 0.002 4.322 4.320 -0.001 0.000 0.204 75 K C 0.295 176.894 176.600 -0.002 0.000 1.052 75 K CA 1.128 57.407 56.287 -0.013 0.000 0.945 75 K CB 0.223 32.721 32.500 -0.004 0.000 0.722 75 K HN 0.344 nan 8.250 nan 0.000 0.443 76 K N 1.115 121.522 120.400 0.012 0.000 2.562 76 K HA 0.149 4.468 4.320 -0.001 0.000 0.206 76 K C -2.212 174.422 176.600 0.057 0.000 1.033 76 K CA -1.358 54.948 56.287 0.032 0.000 1.029 76 K CB 1.524 34.049 32.500 0.042 0.000 1.393 76 K HN -0.083 nan 8.250 nan 0.000 0.539 77 P HA -0.166 nan 4.420 nan 0.000 0.218 77 P C 0.914 178.293 177.300 0.133 0.000 1.149 77 P CA 1.154 64.291 63.100 0.061 0.000 0.817 77 P CB 0.564 32.273 31.700 0.014 0.000 0.785 78 E N 0.320 120.572 120.200 0.088 0.000 2.152 78 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 78 E C 2.140 178.791 176.600 0.084 0.000 0.983 78 E CA 0.827 57.275 56.400 0.079 0.000 0.818 78 E CB -0.469 29.259 29.700 0.047 0.000 0.758 78 E HN 0.282 nan 8.360 nan 0.000 0.467 79 E N -1.111 119.144 120.200 0.092 0.000 2.152 79 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 79 E C 1.618 178.286 176.600 0.114 0.000 0.983 79 E CA 0.633 57.082 56.400 0.081 0.000 0.818 79 E CB -0.163 29.580 29.700 0.071 0.000 0.758 79 E HN 0.336 nan 8.360 nan 0.000 0.467 80 F N 1.080 121.033 119.950 0.005 0.000 2.134 80 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 80 F C 1.747 177.551 175.800 0.006 0.000 1.097 80 F CA 1.095 59.099 58.000 0.006 0.000 1.264 80 F CB -0.017 38.986 39.000 0.006 0.000 1.001 80 F HN 0.046 nan 8.300 nan 0.000 0.479 81 I N 0.754 121.384 120.570 0.100 0.000 2.226 81 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 81 I C 2.422 178.493 176.117 -0.076 0.000 1.100 81 I CA 1.525 62.821 61.300 -0.007 0.000 1.374 81 I CB -1.750 36.289 38.000 0.065 0.000 1.057 81 I HN 0.343 nan 8.210 nan 0.000 0.413 82 E N 0.996 121.175 120.200 -0.036 0.000 2.077 82 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 82 E C 1.886 178.443 176.600 -0.073 0.000 0.989 82 E CA 1.157 57.534 56.400 -0.040 0.000 0.800 82 E CB 0.102 29.794 29.700 -0.012 0.000 0.746 82 E HN 0.427 nan 8.360 nan 0.000 0.452 83 N N 0.704 119.342 118.700 -0.103 0.000 2.120 83 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 83 N C 1.896 177.302 175.510 -0.173 0.000 1.024 83 N CA 1.034 54.010 53.050 -0.124 0.000 0.852 83 N CB -0.247 38.166 38.487 -0.123 0.000 1.003 83 N HN 0.287 nan 8.380 nan 0.000 0.424 84 I N 1.030 121.434 120.570 -0.276 0.000 2.286 84 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 84 I C 1.880 177.919 176.117 -0.131 0.000 1.115 84 I CA 1.057 62.210 61.300 -0.245 0.000 1.392 84 I CB -0.126 37.680 38.000 -0.322 0.000 1.065 84 I HN 0.090 nan 8.210 nan 0.000 0.418 85 K N 0.543 120.881 120.400 -0.103 0.000 2.283 85 K HA -0.121 4.198 4.320 -0.001 0.000 0.202 85 K C 1.930 178.500 176.600 -0.049 0.000 1.048 85 K CA 0.762 57.013 56.287 -0.061 0.000 0.948 85 K CB 0.089 32.562 32.500 -0.044 0.000 0.742 85 K HN 0.163 nan 8.250 nan 0.000 0.458 86 K N 0.365 120.733 120.400 -0.054 0.000 2.137 86 K HA -0.004 4.315 4.320 -0.001 0.000 0.202 86 K C 2.090 178.668 176.600 -0.037 0.000 1.052 86 K CA 0.640 56.903 56.287 -0.040 0.000 0.961 86 K CB -0.378 32.099 32.500 -0.037 0.000 0.741 86 K HN -0.049 nan 8.250 nan 0.000 0.452 87 V N 1.929 121.814 119.914 -0.047 0.000 2.283 87 V HA -0.076 4.043 4.120 -0.001 0.000 0.243 87 V C 1.427 177.504 176.094 -0.028 0.000 1.039 87 V CA 0.914 63.194 62.300 -0.034 0.000 1.016 87 V CB -0.257 31.539 31.823 -0.044 0.000 0.650 87 V HN 0.141 nan 8.190 nan 0.000 0.449 88 I N 3.647 124.195 120.570 -0.037 0.000 2.436 88 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 88 I C -1.954 174.148 176.117 -0.025 0.000 1.083 88 I CA -1.525 59.758 61.300 -0.029 0.000 1.372 88 I CB 0.576 38.555 38.000 -0.034 0.000 1.408 88 I HN 0.211 nan 8.210 nan 0.000 0.516 89 P HA 0.236 nan 4.420 nan 0.000 0.274 89 P C -2.606 174.682 177.300 -0.021 0.000 1.246 89 P CA -1.415 61.674 63.100 -0.018 0.000 0.795 89 P CB -0.062 31.630 31.700 -0.014 0.000 1.006 90 P HA 0.117 nan 4.420 nan 0.000 0.278 90 P C -0.099 177.181 177.300 -0.034 0.000 1.258 90 P CA -0.066 63.021 63.100 -0.022 0.000 0.811 90 P CB 0.240 31.932 31.700 -0.013 0.000 1.063 91 T N -1.542 112.983 114.554 -0.048 0.000 2.849 91 T HA 0.225 4.574 4.350 -0.001 0.000 0.284 91 T C 1.623 176.251 174.700 -0.119 0.000 1.004 91 T CA -0.642 61.411 62.100 -0.079 0.000 1.021 91 T CB 0.049 68.867 68.868 -0.084 0.000 1.013 91 T HN 0.216 nan 8.240 nan 0.000 0.527 92 L N 1.126 122.231 121.223 -0.197 0.000 2.079 92 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 92 L C 3.159 179.684 176.870 -0.576 0.000 1.081 92 L CA 1.673 56.285 54.840 -0.380 0.000 0.752 92 L CB -1.021 40.732 42.059 -0.511 0.000 0.896 92 L HN 0.982 nan 8.230 nan 0.000 0.433 93 A N -0.043 122.528 122.820 -0.415 0.000 1.883 93 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 93 A C 2.134 179.669 177.584 -0.081 0.000 1.186 93 A CA 1.941 53.818 52.037 -0.266 0.000 0.624 93 A CB -0.491 18.419 19.000 -0.150 0.000 0.822 93 A HN 0.474 nan 8.150 nan 0.000 0.444 94 E N -0.311 119.853 120.200 -0.060 0.000 2.110 94 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 94 E C 2.074 178.702 176.600 0.045 0.000 0.988 94 E CA 1.371 57.770 56.400 -0.001 0.000 0.804 94 E CB -0.142 29.551 29.700 -0.011 0.000 0.745 94 E HN 0.614 nan 8.360 nan 0.000 0.458 95 K N 0.218 120.648 120.400 0.050 0.000 2.057 95 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 95 K C 1.915 178.684 176.600 0.282 0.000 1.049 95 K CA 1.196 57.566 56.287 0.137 0.000 0.931 95 K CB -0.166 32.420 32.500 0.144 0.000 0.714 95 K HN 0.139 nan 8.250 nan 0.000 0.440 96 F N 0.862 120.812 119.950 -0.001 0.000 2.146 96 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 96 F C 2.778 178.578 175.800 -0.000 0.000 1.096 96 F CA 0.468 58.467 58.000 -0.001 0.000 1.275 96 F CB -0.080 38.919 39.000 -0.000 0.000 1.008 96 F HN 0.044 nan 8.300 nan 0.000 0.480 97 R N 0.996 121.615 120.500 0.199 0.000 2.080 97 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 97 R C 2.435 178.779 176.300 0.073 0.000 1.137 97 R CA 1.763 57.926 56.100 0.105 0.000 0.943 97 R CB -0.983 29.360 30.300 0.070 0.000 0.846 97 R HN 0.300 nan 8.270 nan 0.000 0.431 98 G N 0.999 109.843 108.800 0.072 0.000 2.440 98 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 98 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 98 G C 1.506 176.429 174.900 0.039 0.000 1.154 98 G CA 1.059 46.188 45.100 0.049 0.000 0.767 98 G HN 0.327 nan 8.290 nan 0.000 0.552 99 I N 0.215 120.813 120.570 0.047 0.000 2.226 99 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 99 I C 2.708 178.822 176.117 -0.006 0.000 1.100 99 I CA 0.715 62.021 61.300 0.009 0.000 1.374 99 I CB -0.155 37.831 38.000 -0.022 0.000 1.057 99 I HN 0.135 nan 8.210 nan 0.000 0.413 100 L N 0.124 121.351 121.223 0.007 0.000 2.093 100 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 100 L C 2.474 179.348 176.870 0.007 0.000 1.085 100 L CA 1.374 56.215 54.840 0.001 0.000 0.755 100 L CB -0.545 41.525 42.059 0.017 0.000 0.904 100 L HN 0.241 nan 8.230 nan 0.000 0.435 101 E N 0.195 120.405 120.200 0.016 0.000 2.051 101 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 101 E C 2.332 178.937 176.600 0.008 0.000 0.991 101 E CA 1.181 57.590 56.400 0.015 0.000 0.799 101 E CB -0.168 29.545 29.700 0.022 0.000 0.748 101 E HN 0.405 nan 8.360 nan 0.000 0.449 102 L N 0.235 121.462 121.223 0.006 0.000 2.083 102 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 102 L C 2.523 179.388 176.870 -0.009 0.000 1.083 102 L CA 1.244 56.083 54.840 -0.001 0.000 0.752 102 L CB -0.515 41.542 42.059 -0.002 0.000 0.899 102 L HN 0.247 nan 8.230 nan 0.000 0.433 103 G N -0.800 107.993 108.800 -0.012 0.000 2.408 103 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 103 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 103 G C 1.150 176.042 174.900 -0.013 0.000 1.150 103 G CA 0.751 45.841 45.100 -0.018 0.000 0.776 103 G HN 0.288 nan 8.290 nan 0.000 0.542 104 D N 1.092 121.488 120.400 -0.007 0.000 2.097 104 D HA -0.016 4.623 4.640 -0.001 0.000 0.197 104 D C 2.855 179.153 176.300 -0.004 0.000 0.984 104 D CA 1.196 55.194 54.000 -0.004 0.000 0.826 104 D CB -0.526 40.276 40.800 0.002 0.000 0.973 104 D HN 0.277 nan 8.370 nan 0.000 0.460 105 A N 1.027 123.845 122.820 -0.004 0.000 1.908 105 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 105 A C 2.125 179.698 177.584 -0.018 0.000 1.181 105 A CA 2.023 54.056 52.037 -0.008 0.000 0.627 105 A CB -0.677 18.320 19.000 -0.005 0.000 0.818 105 A HN 0.316 nan 8.150 nan 0.000 0.445 106 E N -0.147 120.042 120.200 -0.020 0.000 2.077 106 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 106 E C 2.086 178.672 176.600 -0.022 0.000 0.989 106 E CA 1.572 57.957 56.400 -0.026 0.000 0.800 106 E CB -0.167 29.519 29.700 -0.024 0.000 0.746 106 E HN 0.641 nan 8.360 nan 0.000 0.452 107 K N 0.265 120.656 120.400 -0.016 0.000 2.057 107 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 107 K C 2.102 178.697 176.600 -0.008 0.000 1.049 107 K CA 1.421 57.701 56.287 -0.012 0.000 0.931 107 K CB -0.064 32.431 32.500 -0.009 0.000 0.714 107 K HN 0.151 nan 8.250 nan 0.000 0.440 108 I N 1.721 122.287 120.570 -0.005 0.000 2.179 108 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 108 I C 2.274 178.391 176.117 -0.000 0.000 1.088 108 I CA 1.368 62.670 61.300 0.003 0.000 1.357 108 I CB -0.978 37.027 38.000 0.009 0.000 1.051 108 I HN 0.278 nan 8.210 nan 0.000 0.409 109 L N 0.052 121.260 121.223 -0.025 0.000 2.201 109 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 109 L C 2.456 179.302 176.870 -0.039 0.000 1.105 109 L CA 0.994 55.800 54.840 -0.056 0.000 0.775 109 L CB -0.515 41.482 42.059 -0.102 0.000 0.913 109 L HN 0.223 nan 8.230 nan 0.000 0.440 110 K N -0.218 120.167 120.400 -0.025 0.000 2.097 110 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 110 K C 2.031 178.629 176.600 -0.004 0.000 1.050 110 K CA 0.911 57.188 56.287 -0.016 0.000 0.938 110 K CB 0.041 32.532 32.500 -0.015 0.000 0.718 110 K HN 0.219 nan 8.250 nan 0.000 0.442 111 E N 0.809 121.011 120.200 0.004 0.000 2.106 111 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 111 E C 1.993 178.610 176.600 0.028 0.000 0.984 111 E CA 0.757 57.165 56.400 0.014 0.000 0.806 111 E CB -0.041 29.669 29.700 0.016 0.000 0.750 111 E HN 0.253 nan 8.360 nan 0.000 0.458 112 I N 0.993 121.587 120.570 0.039 0.000 2.286 112 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 112 I C 2.163 178.313 176.117 0.054 0.000 1.115 112 I CA 1.109 62.455 61.300 0.077 0.000 1.392 112 I CB -0.731 37.337 38.000 0.113 0.000 1.065 112 I HN 0.069 nan 8.210 nan 0.000 0.418 113 E N 1.052 121.263 120.200 0.018 0.000 2.204 113 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 113 E C 2.046 178.654 176.600 0.014 0.000 0.989 113 E CA 1.009 57.414 56.400 0.008 0.000 0.824 113 E CB 0.003 29.696 29.700 -0.010 0.000 0.756 113 E HN 0.346 nan 8.360 nan 0.000 0.477 114 K N -0.516 119.893 120.400 0.015 0.000 2.288 114 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 114 K C 0.052 176.663 176.600 0.019 0.000 1.048 114 K CA 0.214 56.509 56.287 0.014 0.000 0.956 114 K CB 0.356 32.863 32.500 0.011 0.000 0.746 114 K HN -0.034 nan 8.250 nan 0.000 0.461 115 V N 2.712 122.643 119.914 0.028 0.000 2.614 115 V HA -0.038 4.081 4.120 -0.001 0.000 0.291 115 V C 0.398 176.509 176.094 0.029 0.000 1.049 115 V CA -0.705 61.613 62.300 0.030 0.000 1.038 115 V CB 1.007 32.854 31.823 0.040 0.000 0.980 115 V HN 0.234 nan 8.190 nan 0.000 0.481 116 D N 3.233 123.645 120.400 0.021 0.000 2.531 116 D HA -0.040 4.599 4.640 -0.001 0.000 0.239 116 D C 1.209 177.523 176.300 0.024 0.000 1.144 116 D CA 0.370 54.381 54.000 0.018 0.000 0.869 116 D CB 1.154 41.962 40.800 0.012 0.000 1.160 116 D HN 0.607 nan 8.370 nan 0.000 0.484 117 S N 3.898 119.613 115.700 0.026 0.000 2.440 117 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 117 S C 1.801 176.416 174.600 0.025 0.000 1.010 117 S CA 0.813 59.033 58.200 0.033 0.000 0.972 117 S CB 0.116 63.335 63.200 0.031 0.000 0.774 117 S HN 0.536 nan 8.310 nan 0.000 0.501 118 R N 0.615 121.124 120.500 0.016 0.000 2.092 118 R HA 0.066 4.405 4.340 -0.001 0.000 0.231 118 R C 2.083 178.386 176.300 0.005 0.000 1.119 118 R CA 1.218 57.323 56.100 0.009 0.000 0.970 118 R CB -0.397 29.907 30.300 0.006 0.000 0.864 118 R HN 0.404 nan 8.270 nan 0.000 0.440 119 I N 0.740 121.314 120.570 0.006 0.000 2.252 119 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 119 I C 2.133 178.247 176.117 -0.005 0.000 1.102 119 I CA 1.215 62.515 61.300 0.000 0.000 1.385 119 I CB -0.215 37.787 38.000 0.003 0.000 1.064 119 I HN 0.127 nan 8.210 nan 0.000 0.414 120 L N 0.542 121.770 121.223 0.009 0.000 2.046 120 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 120 L C 2.903 179.765 176.870 -0.013 0.000 1.077 120 L CA 1.332 56.176 54.840 0.006 0.000 0.747 120 L CB -0.815 41.288 42.059 0.072 0.000 0.896 120 L HN 0.226 nan 8.230 nan 0.000 0.432 121 A N -0.683 122.140 122.820 0.006 0.000 1.883 121 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 121 A C 2.562 180.136 177.584 -0.017 0.000 1.186 121 A CA 2.219 54.255 52.037 -0.000 0.000 0.624 121 A CB -0.806 18.199 19.000 0.009 0.000 0.822 121 A HN 0.370 nan 8.150 nan 0.000 0.444 122 S N -0.530 115.160 115.700 -0.017 0.000 2.356 122 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 122 S C 1.881 176.460 174.600 -0.035 0.000 1.032 122 S CA 1.527 59.714 58.200 -0.021 0.000 1.005 122 S CB -0.467 62.723 63.200 -0.016 0.000 0.867 122 S HN 0.486 nan 8.310 nan 0.000 0.449 123 L N 0.585 121.779 121.223 -0.049 0.000 2.275 123 L HA 0.045 4.385 4.340 -0.001 0.000 0.215 123 L C 2.021 178.832 176.870 -0.098 0.000 1.119 123 L CA 0.717 55.514 54.840 -0.073 0.000 0.790 123 L CB -0.251 41.754 42.059 -0.090 0.000 0.919 123 L HN 0.344 nan 8.230 nan 0.000 0.443 124 L N -0.387 120.776 121.223 -0.100 0.000 2.463 124 L HA -0.045 4.294 4.340 -0.001 0.000 0.219 124 L C 2.496 179.330 176.870 -0.059 0.000 1.088 124 L CA 0.257 55.030 54.840 -0.112 0.000 0.849 124 L CB -0.149 41.835 42.059 -0.125 0.000 1.012 124 L HN 0.265 nan 8.230 nan 0.000 0.468 125 K N -0.579 119.796 120.400 -0.041 0.000 2.211 125 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 125 K C 1.094 177.679 176.600 -0.026 0.000 1.050 125 K CA 1.283 57.553 56.287 -0.027 0.000 0.945 125 K CB -0.173 32.315 32.500 -0.020 0.000 0.732 125 K HN 0.231 nan 8.250 nan 0.000 0.451 126 N N 0.953 119.637 118.700 -0.026 0.000 2.336 126 N HA 0.000 4.740 4.740 -0.001 0.000 0.189 126 N C -0.271 175.235 175.510 -0.008 0.000 1.113 126 N CA 0.233 53.273 53.050 -0.017 0.000 0.858 126 N CB 0.352 38.829 38.487 -0.015 0.000 0.970 126 N HN 0.322 nan 8.380 nan 0.000 0.471 127 E N 0.512 120.706 120.200 -0.011 0.000 2.371 127 E HA 0.013 4.362 4.350 -0.001 0.000 0.257 127 E C -0.037 176.594 176.600 0.050 0.000 1.134 127 E CA -0.346 56.065 56.400 0.018 0.000 0.919 127 E CB 0.482 30.175 29.700 -0.011 0.000 1.025 127 E HN 0.121 nan 8.360 nan 0.000 0.438 128 H N 3.378 122.455 119.070 0.011 0.000 2.928 128 H HA 0.019 4.575 4.556 -0.001 0.000 0.338 128 H C -1.763 173.582 175.328 0.028 0.000 1.047 128 H CA -1.226 54.834 56.048 0.021 0.000 1.435 128 H CB 1.067 30.849 29.762 0.033 0.000 1.428 128 H HN 0.366 nan 8.280 nan 0.000 0.590 129 P HA -0.188 nan 4.420 nan 0.000 0.216 129 P C 1.446 178.795 177.300 0.082 0.000 1.150 129 P CA 1.380 64.422 63.100 -0.097 0.000 0.843 129 P CB 0.267 31.857 31.700 -0.184 0.000 0.787 130 Q N -0.610 119.354 119.800 0.274 0.000 2.124 130 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 130 Q C 1.868 178.008 176.000 0.232 0.000 0.977 130 Q CA 2.173 58.140 55.803 0.273 0.000 0.850 130 Q CB -1.397 27.521 28.738 0.300 0.000 0.901 130 Q HN 0.161 nan 8.270 nan 0.000 0.429 131 T N 0.433 115.150 114.554 0.271 0.000 2.777 131 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 131 T C 1.714 176.530 174.700 0.192 0.000 1.040 131 T CA 1.377 63.619 62.100 0.236 0.000 1.141 131 T CB -0.190 68.794 68.868 0.194 0.000 0.868 131 T HN 0.277 nan 8.240 nan 0.000 0.444 132 I N 1.442 122.097 120.570 0.142 0.000 2.252 132 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 132 I C 2.985 179.208 176.117 0.176 0.000 1.102 132 I CA 1.040 62.416 61.300 0.128 0.000 1.385 132 I CB -0.564 37.477 38.000 0.069 0.000 1.064 132 I HN 0.190 nan 8.210 nan 0.000 0.414 133 A N 1.241 124.145 122.820 0.141 0.000 1.877 133 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 133 A C 2.312 179.976 177.584 0.134 0.000 1.186 133 A CA 1.407 53.515 52.037 0.118 0.000 0.620 133 A CB -0.901 18.154 19.000 0.092 0.000 0.822 133 A HN 0.355 nan 8.150 nan 0.000 0.443 134 L N -2.183 119.141 121.223 0.168 0.000 2.079 134 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 134 L C 2.461 179.448 176.870 0.196 0.000 1.081 134 L CA 1.679 56.627 54.840 0.180 0.000 0.752 134 L CB -0.461 41.746 42.059 0.248 0.000 0.896 134 L HN 0.518 nan 8.230 nan 0.000 0.433 135 F N 0.208 120.203 119.950 0.074 0.000 2.084 135 F HA -0.179 4.347 4.527 -0.001 0.000 0.296 135 F C 2.197 178.015 175.800 0.029 0.000 1.111 135 F CA 1.450 59.474 58.000 0.040 0.000 1.224 135 F CB -0.105 38.909 39.000 0.024 0.000 0.991 135 F HN -0.151 nan 8.300 nan 0.000 0.471 136 L N -0.001 121.317 121.223 0.158 0.000 2.131 136 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 136 L C 2.685 179.541 176.870 -0.023 0.000 1.092 136 L CA 1.338 56.204 54.840 0.043 0.000 0.759 136 L CB -1.075 41.046 42.059 0.103 0.000 0.903 136 L HN 0.339 nan 8.230 nan 0.000 0.435 137 S N -0.648 115.054 115.700 0.003 0.000 2.419 137 S HA -0.218 4.252 4.470 -0.001 0.000 0.235 137 S C 1.772 176.345 174.600 -0.046 0.000 1.019 137 S CA 0.944 59.139 58.200 -0.008 0.000 0.982 137 S CB -0.182 63.029 63.200 0.018 0.000 0.789 137 S HN 0.446 nan 8.310 nan 0.000 0.490 138 Q N 0.482 120.222 119.800 -0.100 0.000 2.360 138 Q HA 0.430 4.770 4.340 -0.001 0.000 0.202 138 Q C 0.467 176.369 176.000 -0.164 0.000 0.915 138 Q CA 0.063 55.789 55.803 -0.128 0.000 0.943 138 Q CB 0.019 28.664 28.738 -0.155 0.000 1.064 138 Q HN 0.585 nan 8.270 nan 0.000 0.511 139 L N 0.832 121.948 121.223 -0.178 0.000 2.431 139 L HA 0.279 4.619 4.340 -0.001 0.000 0.260 139 L C 0.762 177.583 176.870 -0.082 0.000 1.098 139 L CA -0.743 54.004 54.840 -0.154 0.000 0.800 139 L CB 0.823 42.782 42.059 -0.166 0.000 1.210 139 L HN -0.036 nan 8.230 nan 0.000 0.465 140 S N -0.248 115.415 115.700 -0.061 0.000 2.564 140 S HA 0.162 4.631 4.470 -0.001 0.000 0.278 140 S C -1.908 172.677 174.600 -0.026 0.000 1.333 140 S CA -1.026 57.151 58.200 -0.037 0.000 1.048 140 S CB 0.960 64.142 63.200 -0.029 0.000 0.900 140 S HN 0.381 nan 8.310 nan 0.000 0.505 141 P HA -0.152 nan 4.420 nan 0.000 0.217 141 P C 1.325 178.623 177.300 -0.004 0.000 1.151 141 P CA 1.292 64.386 63.100 -0.009 0.000 0.849 141 P CB 0.068 31.763 31.700 -0.008 0.000 0.787 142 K N -0.183 120.214 120.400 -0.005 0.000 2.103 142 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 142 K C 1.996 178.598 176.600 0.003 0.000 1.052 142 K CA 1.346 57.632 56.287 -0.000 0.000 0.945 142 K CB -0.584 31.915 32.500 -0.001 0.000 0.722 142 K HN -0.208 nan 8.250 nan 0.000 0.443 143 K N 0.528 120.928 120.400 -0.000 0.000 2.002 143 K HA -0.065 4.254 4.320 -0.001 0.000 0.209 143 K C 2.146 178.758 176.600 0.020 0.000 1.048 143 K CA 1.742 58.034 56.287 0.008 0.000 0.930 143 K CB -0.640 31.858 32.500 -0.002 0.000 0.714 143 K HN 0.376 nan 8.250 nan 0.000 0.438 144 S N 0.660 116.367 115.700 0.012 0.000 2.400 144 S HA -0.123 4.347 4.470 -0.001 0.000 0.232 144 S C 2.225 176.842 174.600 0.028 0.000 1.025 144 S CA 1.255 59.470 58.200 0.026 0.000 0.993 144 S CB -0.306 62.902 63.200 0.014 0.000 0.808 144 S HN 0.290 nan 8.310 nan 0.000 0.478 145 A N 1.926 124.757 122.820 0.018 0.000 1.898 145 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 145 A C 2.176 179.771 177.584 0.018 0.000 1.181 145 A CA 1.442 53.488 52.037 0.016 0.000 0.620 145 A CB -0.719 18.287 19.000 0.010 0.000 0.819 145 A HN 0.631 nan 8.150 nan 0.000 0.442 146 E N -0.337 119.875 120.200 0.019 0.000 2.077 146 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 146 E C 1.861 178.476 176.600 0.026 0.000 0.989 146 E CA 1.273 57.685 56.400 0.020 0.000 0.800 146 E CB -0.278 29.434 29.700 0.019 0.000 0.746 146 E HN 0.706 nan 8.360 nan 0.000 0.452 147 I N 0.917 121.509 120.570 0.037 0.000 2.202 147 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 147 I C 2.261 178.400 176.117 0.036 0.000 1.091 147 I CA 0.609 61.937 61.300 0.046 0.000 1.368 147 I CB -0.170 37.877 38.000 0.079 0.000 1.058 147 I HN 0.146 nan 8.210 nan 0.000 0.410 148 I N 0.697 121.288 120.570 0.035 0.000 2.208 148 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 148 I C 2.538 178.665 176.117 0.017 0.000 1.097 148 I CA 1.824 63.140 61.300 0.026 0.000 1.363 148 I CB -1.092 36.922 38.000 0.024 0.000 1.051 148 I HN 0.414 nan 8.210 nan 0.000 0.413 149 Q N 0.175 119.984 119.800 0.016 0.000 2.170 149 Q HA -0.159 4.180 4.340 -0.001 0.000 0.203 149 Q C 1.481 177.487 176.000 0.009 0.000 0.976 149 Q CA 1.049 56.858 55.803 0.011 0.000 0.858 149 Q CB -0.096 28.648 28.738 0.010 0.000 0.907 149 Q HN 0.545 nan 8.270 nan 0.000 0.433 150 N N -0.148 118.558 118.700 0.012 0.000 2.398 150 N HA 0.090 4.829 4.740 -0.001 0.000 0.188 150 N C -0.008 175.506 175.510 0.006 0.000 1.122 150 N CA 0.282 53.337 53.050 0.009 0.000 0.866 150 N CB 0.505 38.998 38.487 0.010 0.000 0.970 150 N HN 0.183 nan 8.380 nan 0.000 0.462 151 L N 1.210 122.438 121.223 0.007 0.000 2.416 151 L HA 0.388 4.727 4.340 -0.001 0.000 0.262 151 L C -1.963 174.907 176.870 0.000 0.000 1.093 151 L CA -1.770 53.072 54.840 0.003 0.000 0.801 151 L CB 0.458 42.520 42.059 0.006 0.000 1.191 151 L HN -0.204 nan 8.230 nan 0.000 0.459 152 P HA 0.044 nan 4.420 nan 0.000 0.270 152 P C 0.085 177.382 177.300 -0.004 0.000 1.223 152 P CA -0.311 62.786 63.100 -0.005 0.000 0.785 152 P CB 0.542 32.237 31.700 -0.008 0.000 0.923 153 E N 1.083 121.281 120.200 -0.004 0.000 2.051 153 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 153 E C 1.476 178.074 176.600 -0.004 0.000 0.991 153 E CA 1.465 57.863 56.400 -0.003 0.000 0.799 153 E CB -0.284 29.415 29.700 -0.002 0.000 0.748 153 E HN 0.515 nan 8.360 nan 0.000 0.449 154 E N 0.410 120.606 120.200 -0.007 0.000 2.274 154 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 154 E C 2.084 178.676 176.600 -0.013 0.000 0.996 154 E CA 0.221 56.615 56.400 -0.010 0.000 0.840 154 E CB -0.071 29.622 29.700 -0.012 0.000 0.772 154 E HN 0.110 nan 8.360 nan 0.000 0.491 155 L N 1.348 122.563 121.223 -0.013 0.000 2.179 155 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 155 L C 1.921 178.788 176.870 -0.006 0.000 1.096 155 L CA 1.479 56.310 54.840 -0.015 0.000 0.779 155 L CB -0.155 41.894 42.059 -0.017 0.000 0.922 155 L HN -0.118 nan 8.230 nan 0.000 0.443 156 K N -0.316 120.084 120.400 -0.001 0.000 2.044 156 K HA -0.229 4.090 4.320 -0.001 0.000 0.210 156 K C 2.024 178.628 176.600 0.005 0.000 1.049 156 K CA 2.004 58.294 56.287 0.005 0.000 0.927 156 K CB -0.159 32.344 32.500 0.005 0.000 0.713 156 K HN 0.312 nan 8.250 nan 0.000 0.443 157 K N 0.496 120.897 120.400 0.001 0.000 2.057 157 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 157 K C 2.153 178.754 176.600 0.001 0.000 1.050 157 K CA 1.280 57.568 56.287 0.001 0.000 0.935 157 K CB -0.003 32.497 32.500 -0.001 0.000 0.715 157 K HN 0.037 nan 8.250 nan 0.000 0.439 158 E N 0.872 121.070 120.200 -0.004 0.000 2.107 158 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 158 E C 1.776 178.376 176.600 0.001 0.000 0.982 158 E CA 0.726 57.121 56.400 -0.008 0.000 0.809 158 E CB 0.080 29.765 29.700 -0.026 0.000 0.756 158 E HN -0.004 nan 8.360 nan 0.000 0.459 159 V N -0.308 119.610 119.914 0.006 0.000 2.358 159 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 159 V C 2.312 178.423 176.094 0.028 0.000 1.047 159 V CA 1.471 63.784 62.300 0.023 0.000 1.035 159 V CB -0.352 31.489 31.823 0.030 0.000 0.658 159 V HN 0.165 nan 8.190 nan 0.000 0.452 160 V N 0.053 119.979 119.914 0.021 0.000 2.407 160 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 160 V C 2.426 178.531 176.094 0.017 0.000 1.055 160 V CA 2.234 64.546 62.300 0.019 0.000 1.049 160 V CB -0.687 31.145 31.823 0.014 0.000 0.662 160 V HN 0.553 nan 8.190 nan 0.000 0.455 161 K N 0.135 120.544 120.400 0.014 0.000 2.057 161 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 161 K C 2.402 179.013 176.600 0.019 0.000 1.049 161 K CA 1.519 57.814 56.287 0.014 0.000 0.931 161 K CB -0.091 32.415 32.500 0.010 0.000 0.714 161 K HN 0.352 nan 8.250 nan 0.000 0.440 162 R N 0.220 120.734 120.500 0.025 0.000 2.090 162 R HA -0.005 4.334 4.340 -0.001 0.000 0.228 162 R C 2.374 178.696 176.300 0.037 0.000 1.110 162 R CA 1.156 57.278 56.100 0.035 0.000 0.973 162 R CB -0.219 30.110 30.300 0.048 0.000 0.869 162 R HN 0.246 nan 8.270 nan 0.000 0.440 163 I N 0.676 121.268 120.570 0.036 0.000 2.208 163 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 163 I C 2.584 178.714 176.117 0.023 0.000 1.097 163 I CA 1.311 62.631 61.300 0.033 0.000 1.363 163 I CB -0.404 37.614 38.000 0.031 0.000 1.051 163 I HN 0.183 nan 8.210 nan 0.000 0.413 164 A N 0.683 123.514 122.820 0.019 0.000 1.940 164 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 164 A C 2.355 179.947 177.584 0.013 0.000 1.176 164 A CA 2.496 54.541 52.037 0.014 0.000 0.631 164 A CB -1.189 17.818 19.000 0.012 0.000 0.814 164 A HN 0.548 nan 8.150 nan 0.000 0.446 165 T N -2.178 112.385 114.554 0.016 0.000 3.113 165 T HA 0.313 4.663 4.350 -0.001 0.000 0.256 165 T C 0.585 175.293 174.700 0.014 0.000 1.131 165 T CA -0.165 61.944 62.100 0.014 0.000 1.074 165 T CB -0.577 68.301 68.868 0.016 0.000 0.944 165 T HN 0.237 nan 8.240 nan 0.000 0.516 166 L N 1.818 123.051 121.223 0.016 0.000 2.499 166 L HA 0.200 4.540 4.340 -0.001 0.000 0.273 166 L C 1.232 178.108 176.870 0.009 0.000 1.195 166 L CA 0.241 55.090 54.840 0.015 0.000 0.882 166 L CB 0.544 42.616 42.059 0.021 0.000 1.133 166 L HN 0.285 nan 8.230 nan 0.000 0.483 167 E N 1.457 121.660 120.200 0.005 0.000 2.434 167 E HA 0.179 4.529 4.350 -0.001 0.000 0.207 167 E C -0.167 176.434 176.600 0.001 0.000 0.929 167 E CA 0.027 56.429 56.400 0.002 0.000 1.001 167 E CB 0.730 30.430 29.700 0.000 0.000 1.016 167 E HN 0.582 nan 8.360 nan 0.000 0.502 168 N N 0.179 118.880 118.700 0.001 0.000 2.416 168 N HA 0.382 5.121 4.740 -0.001 0.000 0.276 168 N C -1.847 173.666 175.510 0.005 0.000 1.261 168 N CA -0.422 52.628 53.050 0.000 0.000 0.790 168 N CB 3.182 41.665 38.487 -0.007 0.000 1.554 168 N HN -0.122 nan 8.380 nan 0.000 0.481 169 V N 1.318 121.238 119.914 0.011 0.000 2.711 169 V HA 0.339 4.458 4.120 -0.001 0.000 0.304 169 V C -1.093 175.022 176.094 0.035 0.000 1.097 169 V CA -0.802 61.514 62.300 0.027 0.000 0.906 169 V CB 1.850 33.697 31.823 0.040 0.000 1.015 169 V HN 0.695 nan 8.190 nan 0.000 0.427 170 N N 5.214 123.941 118.700 0.045 0.000 2.411 170 N HA 0.141 4.880 4.740 -0.001 0.000 0.259 170 N C 0.912 176.491 175.510 0.114 0.000 1.103 170 N CA 0.112 53.202 53.050 0.067 0.000 0.954 170 N CB 1.942 40.463 38.487 0.056 0.000 1.085 170 N HN 0.595 nan 8.380 nan 0.000 0.485 171 V N 3.804 123.763 119.914 0.075 0.000 2.343 171 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 171 V C 2.375 178.515 176.094 0.076 0.000 1.051 171 V CA 1.482 63.819 62.300 0.063 0.000 1.036 171 V CB -0.324 31.519 31.823 0.034 0.000 0.654 171 V HN 0.681 nan 8.190 nan 0.000 0.451 172 Q N -1.109 118.742 119.800 0.084 0.000 2.119 172 Q HA -0.217 4.122 4.340 -0.001 0.000 0.201 172 Q C 2.072 178.136 176.000 0.106 0.000 0.972 172 Q CA 1.931 57.781 55.803 0.079 0.000 0.847 172 Q CB -0.463 28.317 28.738 0.071 0.000 0.903 172 Q HN 0.821 nan 8.270 nan 0.000 0.433 173 Y N 0.872 121.189 120.300 0.028 0.000 2.145 173 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 173 Y C 2.185 178.122 175.900 0.060 0.000 1.145 173 Y CA 1.315 59.437 58.100 0.036 0.000 1.148 173 Y CB -0.015 38.463 38.460 0.031 0.000 0.981 173 Y HN -0.149 nan 8.280 nan 0.000 0.507 174 V N 1.001 120.972 119.914 0.095 0.000 2.358 174 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 174 V C 2.410 178.525 176.094 0.035 0.000 1.047 174 V CA 2.149 64.485 62.300 0.060 0.000 1.035 174 V CB -0.660 31.228 31.823 0.109 0.000 0.658 174 V HN 0.346 nan 8.190 nan 0.000 0.452 175 K N 0.255 120.669 120.400 0.023 0.000 2.020 175 K HA -0.305 4.014 4.320 -0.001 0.000 0.212 175 K C 2.214 178.817 176.600 0.004 0.000 1.050 175 K CA 2.271 58.569 56.287 0.018 0.000 0.929 175 K CB -0.137 32.373 32.500 0.016 0.000 0.714 175 K HN 0.427 nan 8.250 nan 0.000 0.443 176 E N 0.834 121.014 120.200 -0.034 0.000 2.077 176 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 176 E C 1.909 178.452 176.600 -0.095 0.000 0.989 176 E CA 1.001 57.363 56.400 -0.063 0.000 0.800 176 E CB -0.317 29.336 29.700 -0.079 0.000 0.746 176 E HN 0.248 nan 8.360 nan 0.000 0.452 177 L N 0.198 121.327 121.223 -0.156 0.000 2.042 177 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 177 L C 2.283 179.143 176.870 -0.016 0.000 1.076 177 L CA 2.156 56.910 54.840 -0.144 0.000 0.749 177 L CB -1.068 40.902 42.059 -0.148 0.000 0.893 177 L HN 0.262 nan 8.230 nan 0.000 0.432 178 A N -1.684 121.222 122.820 0.143 0.000 1.898 178 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 178 A C 2.162 179.798 177.584 0.087 0.000 1.181 178 A CA 1.470 53.653 52.037 0.243 0.000 0.620 178 A CB -0.436 18.720 19.000 0.260 0.000 0.819 178 A HN 0.581 nan 8.150 nan 0.000 0.442 179 Q N -0.641 119.181 119.800 0.037 0.000 2.119 179 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 179 Q C 1.940 177.936 176.000 -0.007 0.000 0.972 179 Q CA 1.068 56.879 55.803 0.013 0.000 0.847 179 Q CB -0.242 28.498 28.738 0.004 0.000 0.903 179 Q HN 0.568 nan 8.270 nan 0.000 0.433 180 I N 0.805 121.358 120.570 -0.028 0.000 2.286 180 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 180 I C 2.258 178.345 176.117 -0.050 0.000 1.115 180 I CA 1.076 62.349 61.300 -0.044 0.000 1.392 180 I CB -0.811 37.150 38.000 -0.066 0.000 1.065 180 I HN 0.273 nan 8.210 nan 0.000 0.418 181 L N 0.082 121.269 121.223 -0.061 0.000 2.109 181 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 181 L C 2.514 179.367 176.870 -0.028 0.000 1.086 181 L CA 1.074 55.869 54.840 -0.075 0.000 0.760 181 L CB -0.037 41.942 42.059 -0.133 0.000 0.910 181 L HN 0.114 nan 8.230 nan 0.000 0.437 182 L N -0.555 120.667 121.223 -0.001 0.000 2.056 182 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 182 L C 2.430 179.299 176.870 -0.003 0.000 1.078 182 L CA 1.358 56.203 54.840 0.007 0.000 0.749 182 L CB -0.448 41.622 42.059 0.019 0.000 0.901 182 L HN 0.282 nan 8.230 nan 0.000 0.433 183 E N -0.356 119.839 120.200 -0.008 0.000 2.106 183 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 183 E C 2.006 178.598 176.600 -0.014 0.000 0.984 183 E CA 1.003 57.397 56.400 -0.010 0.000 0.806 183 E CB 0.054 29.746 29.700 -0.012 0.000 0.750 183 E HN 0.300 nan 8.360 nan 0.000 0.458 184 E N 1.065 121.252 120.200 -0.022 0.000 2.106 184 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 184 E C 1.759 178.347 176.600 -0.020 0.000 0.984 184 E CA 0.878 57.264 56.400 -0.025 0.000 0.806 184 E CB -0.096 29.581 29.700 -0.039 0.000 0.750 184 E HN 0.246 nan 8.360 nan 0.000 0.458 185 I N -0.217 120.343 120.570 -0.017 0.000 2.252 185 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 185 I C 2.465 178.578 176.117 -0.006 0.000 1.102 185 I CA 1.239 62.533 61.300 -0.010 0.000 1.385 185 I CB -0.356 37.641 38.000 -0.004 0.000 1.064 185 I HN 0.115 nan 8.210 nan 0.000 0.414 186 S N -0.258 115.439 115.700 -0.005 0.000 2.382 186 S HA -0.212 4.258 4.470 -0.001 0.000 0.228 186 S C 2.245 176.843 174.600 -0.005 0.000 1.027 186 S CA 1.951 60.149 58.200 -0.003 0.000 0.991 186 S CB -0.277 62.921 63.200 -0.002 0.000 0.823 186 S HN 0.477 nan 8.310 nan 0.000 0.469 187 S N 0.419 116.115 115.700 -0.007 0.000 2.371 187 S HA 0.090 4.560 4.470 -0.001 0.000 0.224 187 S C 1.847 176.442 174.600 -0.008 0.000 1.029 187 S CA 0.964 59.159 58.200 -0.008 0.000 0.978 187 S CB -0.483 62.711 63.200 -0.010 0.000 0.833 187 S HN 0.583 nan 8.310 nan 0.000 0.466 188 L N 0.982 122.199 121.223 -0.009 0.000 2.093 188 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 188 L C 2.839 179.705 176.870 -0.006 0.000 1.085 188 L CA 1.133 55.968 54.840 -0.008 0.000 0.755 188 L CB -0.960 41.093 42.059 -0.010 0.000 0.904 188 L HN 0.495 nan 8.230 nan 0.000 0.435 189 G N -0.416 108.381 108.800 -0.005 0.000 2.418 189 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 189 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 189 G C 1.769 176.667 174.900 -0.002 0.000 1.158 189 G CA 0.801 45.900 45.100 -0.003 0.000 0.771 189 G HN 0.465 nan 8.290 nan 0.000 0.545 190 A N 0.819 123.637 122.820 -0.003 0.000 1.902 190 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 190 A C 2.305 179.887 177.584 -0.002 0.000 1.181 190 A CA 1.940 53.976 52.037 -0.002 0.000 0.623 190 A CB -0.330 18.669 19.000 -0.002 0.000 0.818 190 A HN 0.385 nan 8.150 nan 0.000 0.443 191 K N -0.767 119.630 120.400 -0.003 0.000 2.097 191 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 191 K C 1.981 178.579 176.600 -0.003 0.000 1.050 191 K CA 1.494 57.779 56.287 -0.004 0.000 0.938 191 K CB -0.066 32.431 32.500 -0.005 0.000 0.718 191 K HN 0.452 nan 8.250 nan 0.000 0.442 192 E N 0.681 120.879 120.200 -0.003 0.000 2.274 192 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 192 E C -0.106 176.493 176.600 -0.002 0.000 0.996 192 E CA 0.300 56.698 56.400 -0.002 0.000 0.840 192 E CB 0.159 29.858 29.700 -0.002 0.000 0.772 192 E HN 0.294 nan 8.360 nan 0.000 0.491 193 A N 0.312 123.131 122.820 -0.001 0.000 2.340 193 A HA 0.355 4.674 4.320 -0.001 0.000 0.268 193 A C -0.442 177.141 177.584 -0.001 0.000 1.100 193 A CA -0.561 51.476 52.037 -0.001 0.000 0.803 193 A CB 0.318 19.318 19.000 -0.000 0.000 1.043 193 A HN 0.264 nan 8.150 nan 0.000 0.488 194 L N 2.021 123.244 121.223 -0.000 0.000 2.455 194 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 194 L C 0.338 177.208 176.870 -0.000 0.000 1.174 194 L CA 0.333 55.172 54.840 -0.000 0.000 0.869 194 L CB 0.086 42.145 42.059 -0.000 0.000 1.130 194 L HN 0.549 nan 8.230 nan 0.000 0.474 195 K N 5.912 126.312 120.400 -0.000 0.000 2.350 195 K HA 0.300 4.620 4.320 -0.001 0.000 0.279 195 K C -0.790 175.810 176.600 0.001 0.000 1.027 195 K CA -0.127 56.161 56.287 0.000 0.000 0.969 195 K CB 0.877 33.377 32.500 0.000 0.000 0.954 195 K HN 0.691 nan 8.250 nan 0.000 0.474 196 L N 1.447 122.671 121.223 0.001 0.000 2.470 196 L HA 0.213 4.553 4.340 -0.001 0.000 0.268 196 L C -0.451 176.421 176.870 0.003 0.000 0.964 196 L CA -0.377 54.464 54.840 0.002 0.000 0.839 196 L CB 1.922 43.982 42.059 0.002 0.000 1.276 196 L HN 0.599 nan 8.230 nan 0.000 0.403 197 E N 3.108 123.310 120.200 0.003 0.000 1.932 197 E HA 0.203 4.552 4.350 -0.001 0.000 0.259 197 E C 1.037 177.640 176.600 0.005 0.000 1.099 197 E CA 0.384 56.787 56.400 0.004 0.000 0.970 197 E CB 0.780 30.483 29.700 0.004 0.000 1.143 197 E HN 0.914 nan 8.360 nan 0.000 0.441 198 G N 2.326 111.129 108.800 0.005 0.000 2.469 198 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.219 198 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.219 198 G C 1.491 176.396 174.900 0.008 0.000 1.150 198 G CA 1.494 46.597 45.100 0.006 0.000 0.763 198 G HN 0.614 nan 8.290 nan 0.000 0.561 199 T N -0.367 114.192 114.554 0.009 0.000 2.788 199 T HA 0.111 4.460 4.350 -0.001 0.000 0.268 199 T C 2.550 177.258 174.700 0.013 0.000 1.044 199 T CA 1.815 63.922 62.100 0.012 0.000 1.139 199 T CB -0.387 68.490 68.868 0.014 0.000 0.867 199 T HN 0.379 nan 8.240 nan 0.000 0.454 200 A N 1.216 124.042 122.820 0.010 0.000 1.872 200 A HA 0.132 4.451 4.320 -0.001 0.000 0.214 200 A C 2.655 180.243 177.584 0.006 0.000 1.187 200 A CA 1.375 53.417 52.037 0.007 0.000 0.614 200 A CB -1.044 17.958 19.000 0.004 0.000 0.826 200 A HN 0.387 nan 8.150 nan 0.000 0.442 201 V N 0.094 120.011 119.914 0.005 0.000 2.287 201 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 201 V C 3.062 179.160 176.094 0.006 0.000 1.053 201 V CA 2.011 64.314 62.300 0.004 0.000 1.027 201 V CB -1.302 30.523 31.823 0.004 0.000 0.646 201 V HN 0.607 nan 8.190 nan 0.000 0.447 202 A N -0.050 122.775 122.820 0.008 0.000 1.933 202 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 202 A C 2.430 180.021 177.584 0.013 0.000 1.175 202 A CA 2.124 54.167 52.037 0.010 0.000 0.628 202 A CB -0.765 18.242 19.000 0.011 0.000 0.814 202 A HN 0.582 nan 8.150 nan 0.000 0.444 203 A N -0.356 122.473 122.820 0.015 0.000 1.877 203 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 203 A C 1.968 179.561 177.584 0.016 0.000 1.186 203 A CA 1.684 53.733 52.037 0.019 0.000 0.620 203 A CB -0.444 18.569 19.000 0.021 0.000 0.822 203 A HN 0.480 nan 8.150 nan 0.000 0.443 204 E N -0.212 119.993 120.200 0.009 0.000 2.051 204 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 204 E C 2.102 178.706 176.600 0.008 0.000 0.991 204 E CA 1.218 57.621 56.400 0.005 0.000 0.799 204 E CB -0.628 29.073 29.700 0.001 0.000 0.748 204 E HN 0.677 nan 8.360 nan 0.000 0.449 205 L N 0.681 121.909 121.223 0.008 0.000 1.989 205 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 205 L C 2.490 179.366 176.870 0.010 0.000 1.071 205 L CA 1.224 56.069 54.840 0.008 0.000 0.749 205 L CB -0.254 41.809 42.059 0.007 0.000 0.890 205 L HN 0.106 nan 8.230 nan 0.000 0.431 206 L N 0.081 121.312 121.223 0.013 0.000 2.046 206 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 206 L C 2.327 179.208 176.870 0.019 0.000 1.077 206 L CA 1.268 56.117 54.840 0.016 0.000 0.747 206 L CB -0.802 41.269 42.059 0.020 0.000 0.896 206 L HN 0.377 nan 8.230 nan 0.000 0.432 207 N N -0.786 117.927 118.700 0.022 0.000 2.289 207 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 207 N C 1.767 177.288 175.510 0.018 0.000 1.016 207 N CA 1.575 54.641 53.050 0.025 0.000 0.872 207 N CB -0.314 38.190 38.487 0.028 0.000 0.973 207 N HN 0.332 nan 8.380 nan 0.000 0.433 208 T N 0.898 115.460 114.554 0.013 0.000 2.937 208 T HA 0.065 4.414 4.350 -0.001 0.000 0.260 208 T C 0.737 175.442 174.700 0.009 0.000 1.051 208 T CA -0.064 62.042 62.100 0.009 0.000 1.141 208 T CB 0.033 68.905 68.868 0.006 0.000 0.879 208 T HN -0.032 nan 8.240 nan 0.000 0.459 209 L N 3.513 124.742 121.223 0.010 0.000 2.483 209 L HA 0.150 4.490 4.340 -0.001 0.000 0.276 209 L C 0.732 177.608 176.870 0.010 0.000 1.213 209 L CA -0.543 54.302 54.840 0.009 0.000 0.843 209 L CB 0.075 42.139 42.059 0.009 0.000 1.107 209 L HN 0.356 nan 8.230 nan 0.000 0.487 210 D N 2.717 123.122 120.400 0.008 0.000 2.372 210 D HA -0.029 4.611 4.640 -0.001 0.000 0.243 210 D C 0.761 177.065 176.300 0.008 0.000 1.121 210 D CA -0.377 53.627 54.000 0.007 0.000 0.898 210 D CB 0.745 41.548 40.800 0.005 0.000 1.202 210 D HN 0.530 nan 8.370 nan 0.000 0.428 211 K N 1.391 121.796 120.400 0.008 0.000 2.089 211 K HA -0.263 4.056 4.320 -0.001 0.000 0.210 211 K C 1.613 178.217 176.600 0.007 0.000 1.048 211 K CA 1.740 58.032 56.287 0.008 0.000 0.926 211 K CB 0.069 32.572 32.500 0.006 0.000 0.714 211 K HN 0.514 nan 8.250 nan 0.000 0.448 212 E N -0.638 119.565 120.200 0.005 0.000 2.038 212 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 212 E C 2.024 178.627 176.600 0.005 0.000 1.000 212 E CA 2.004 58.406 56.400 0.005 0.000 0.803 212 E CB -0.125 29.577 29.700 0.004 0.000 0.750 212 E HN 0.376 nan 8.360 nan 0.000 0.448 213 T N 0.825 115.382 114.554 0.006 0.000 2.701 213 T HA -0.175 4.174 4.350 -0.001 0.000 0.263 213 T C 1.866 176.571 174.700 0.008 0.000 1.040 213 T CA 1.433 63.536 62.100 0.006 0.000 1.147 213 T CB -0.250 68.621 68.868 0.006 0.000 0.865 213 T HN 0.184 nan 8.240 nan 0.000 0.426 214 R N 1.234 121.739 120.500 0.009 0.000 2.096 214 R HA -0.159 4.181 4.340 -0.001 0.000 0.240 214 R C 2.170 178.477 176.300 0.012 0.000 1.139 214 R CA 1.706 57.813 56.100 0.012 0.000 0.952 214 R CB -0.179 30.130 30.300 0.015 0.000 0.854 214 R HN 0.267 nan 8.270 nan 0.000 0.436 215 E N 0.411 120.618 120.200 0.010 0.000 2.107 215 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 215 E C 2.068 178.673 176.600 0.008 0.000 0.982 215 E CA 0.744 57.150 56.400 0.010 0.000 0.809 215 E CB -0.100 29.604 29.700 0.008 0.000 0.756 215 E HN 0.289 nan 8.360 nan 0.000 0.459 216 L N 0.738 121.965 121.223 0.007 0.000 2.093 216 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 216 L C 2.315 179.189 176.870 0.007 0.000 1.085 216 L CA 1.098 55.942 54.840 0.006 0.000 0.755 216 L CB -0.490 41.572 42.059 0.005 0.000 0.904 216 L HN 0.088 nan 8.230 nan 0.000 0.435 217 I N -1.346 119.229 120.570 0.008 0.000 2.163 217 I HA -0.313 3.856 4.170 -0.001 0.000 0.240 217 I C 2.302 178.424 176.117 0.009 0.000 1.081 217 I CA 1.190 62.495 61.300 0.008 0.000 1.353 217 I CB -0.245 37.760 38.000 0.009 0.000 1.054 217 I HN 0.173 nan 8.210 nan 0.000 0.407 218 L N -0.026 121.204 121.223 0.011 0.000 2.046 218 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 218 L C 2.663 179.540 176.870 0.011 0.000 1.077 218 L CA 1.294 56.141 54.840 0.012 0.000 0.747 218 L CB -0.527 41.541 42.059 0.015 0.000 0.896 218 L HN 0.263 nan 8.230 nan 0.000 0.432 219 Q N -0.408 119.398 119.800 0.009 0.000 2.061 219 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 219 Q C 2.465 178.470 176.000 0.007 0.000 0.984 219 Q CA 2.269 58.077 55.803 0.008 0.000 0.846 219 Q CB -0.305 28.437 28.738 0.007 0.000 0.902 219 Q HN 0.333 nan 8.270 nan 0.000 0.421 220 S N -0.918 114.786 115.700 0.007 0.000 2.382 220 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 220 S C 1.831 176.435 174.600 0.007 0.000 1.027 220 S CA 1.166 59.370 58.200 0.006 0.000 0.991 220 S CB -0.311 62.892 63.200 0.006 0.000 0.823 220 S HN 0.479 nan 8.310 nan 0.000 0.469 221 I N 1.111 121.685 120.570 0.008 0.000 2.286 221 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 221 I C 2.630 178.753 176.117 0.009 0.000 1.115 221 I CA 1.145 62.450 61.300 0.009 0.000 1.392 221 I CB -0.735 37.271 38.000 0.010 0.000 1.065 221 I HN 0.451 nan 8.210 nan 0.000 0.418 222 G N -0.196 108.610 108.800 0.009 0.000 2.422 222 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 222 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 222 G C 1.555 176.460 174.900 0.008 0.000 1.140 222 G CA 0.241 45.346 45.100 0.009 0.000 0.775 222 G HN 0.388 nan 8.290 nan 0.000 0.545 223 Q N -0.025 119.779 119.800 0.007 0.000 2.046 223 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 223 Q C 2.478 178.482 176.000 0.006 0.000 0.975 223 Q CA 1.444 57.251 55.803 0.006 0.000 0.836 223 Q CB -0.075 28.666 28.738 0.005 0.000 0.896 223 Q HN 0.595 nan 8.270 nan 0.000 0.428 224 E N 0.069 120.272 120.200 0.006 0.000 2.076 224 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 224 E C 0.209 176.813 176.600 0.006 0.000 0.979 224 E CA 0.628 57.032 56.400 0.006 0.000 0.807 224 E CB 0.351 30.054 29.700 0.006 0.000 0.761 224 E HN 0.053 nan 8.360 nan 0.000 0.454 225 D N -0.686 119.718 120.400 0.007 0.000 2.364 225 D HA 0.088 4.727 4.640 -0.001 0.000 0.251 225 D C -2.115 174.190 176.300 0.009 0.000 1.282 225 D CA -2.039 51.966 54.000 0.008 0.000 0.927 225 D CB 1.247 42.052 40.800 0.008 0.000 1.267 225 D HN -0.164 nan 8.370 nan 0.000 0.531 226 P HA -0.048 nan 4.420 nan 0.000 0.223 226 P C 1.716 179.022 177.300 0.011 0.000 1.151 226 P CA 0.142 63.247 63.100 0.010 0.000 0.787 226 P CB 0.937 32.642 31.700 0.009 0.000 0.788 227 L N -0.943 120.287 121.223 0.011 0.000 2.131 227 L HA -0.020 4.320 4.340 -0.001 0.000 0.206 227 L C 2.553 179.431 176.870 0.013 0.000 1.087 227 L CA 0.878 55.725 54.840 0.011 0.000 0.767 227 L CB -0.526 41.539 42.059 0.010 0.000 0.917 227 L HN -0.117 nan 8.230 nan 0.000 0.441 228 L N -0.410 120.820 121.223 0.012 0.000 2.072 228 L HA -0.226 4.114 4.340 -0.001 0.000 0.205 228 L C 2.493 179.372 176.870 0.015 0.000 1.079 228 L CA 1.565 56.413 54.840 0.013 0.000 0.752 228 L CB -0.282 41.784 42.059 0.011 0.000 0.906 228 L HN 0.404 nan 8.230 nan 0.000 0.436 229 E N 0.070 120.279 120.200 0.015 0.000 2.070 229 E HA -0.355 3.994 4.350 -0.001 0.000 0.197 229 E C 1.929 178.542 176.600 0.021 0.000 1.004 229 E CA 2.038 58.448 56.400 0.017 0.000 0.805 229 E CB 0.008 29.717 29.700 0.015 0.000 0.744 229 E HN 0.434 nan 8.360 nan 0.000 0.451 230 E N 0.704 120.916 120.200 0.020 0.000 2.077 230 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 230 E C 2.110 178.727 176.600 0.029 0.000 0.989 230 E CA 1.465 57.880 56.400 0.025 0.000 0.800 230 E CB -0.106 29.607 29.700 0.022 0.000 0.746 230 E HN 0.205 nan 8.360 nan 0.000 0.452 231 R N -0.151 120.364 120.500 0.024 0.000 2.120 231 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 231 R C 2.487 178.803 176.300 0.028 0.000 1.123 231 R CA 1.453 57.568 56.100 0.025 0.000 0.975 231 R CB -0.384 29.928 30.300 0.019 0.000 0.866 231 R HN 0.316 nan 8.270 nan 0.000 0.446 232 I N 0.418 121.004 120.570 0.026 0.000 2.202 232 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 232 I C 2.379 178.519 176.117 0.038 0.000 1.091 232 I CA 1.335 62.651 61.300 0.028 0.000 1.368 232 I CB -0.222 37.792 38.000 0.024 0.000 1.058 232 I HN 0.108 nan 8.210 nan 0.000 0.410 233 R N 0.711 121.237 120.500 0.042 0.000 2.096 233 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 233 R C 2.099 178.446 176.300 0.077 0.000 1.127 233 R CA 1.307 57.441 56.100 0.056 0.000 0.968 233 R CB -0.394 29.935 30.300 0.048 0.000 0.861 233 R HN 0.475 nan 8.270 nan 0.000 0.440 234 E N 0.591 120.831 120.200 0.068 0.000 2.118 234 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 234 E C 1.746 178.394 176.600 0.079 0.000 0.992 234 E CA 1.028 57.476 56.400 0.080 0.000 0.804 234 E CB 0.124 29.860 29.700 0.060 0.000 0.741 234 E HN 0.142 nan 8.360 nan 0.000 0.458 235 K N -0.035 120.398 120.400 0.056 0.000 2.296 235 K HA 0.031 4.350 4.320 -0.001 0.000 0.200 235 K C 1.890 178.512 176.600 0.038 0.000 1.048 235 K CA 0.608 56.918 56.287 0.038 0.000 0.966 235 K CB -0.021 32.494 32.500 0.026 0.000 0.754 235 K HN 0.241 nan 8.250 nan 0.000 0.466 236 M N -0.833 118.807 119.600 0.067 0.000 2.254 236 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 236 M C 0.197 176.578 176.300 0.135 0.000 1.066 236 M CA 1.049 56.399 55.300 0.083 0.000 1.123 236 M CB 0.122 32.776 32.600 0.090 0.000 1.388 236 M HN -0.083 nan 8.290 nan 0.000 0.425 237 F N 0.089 120.054 119.950 0.025 0.000 2.553 237 F HA 0.357 4.884 4.527 -0.000 0.000 0.335 237 F C -0.121 175.708 175.800 0.049 0.000 1.148 237 F CA -0.669 57.347 58.000 0.028 0.000 0.963 237 F CB 1.380 40.394 39.000 0.023 0.000 1.217 237 F HN -0.348 nan 8.300 nan 0.000 0.441 238 T N 4.225 118.578 114.554 -0.335 0.000 2.948 238 T HA 0.217 4.567 4.350 -0.001 0.000 0.285 238 T C 0.758 175.364 174.700 -0.157 0.000 1.019 238 T CA -0.322 61.711 62.100 -0.113 0.000 1.013 238 T CB 0.950 69.770 68.868 -0.079 0.000 1.117 238 T HN 0.540 nan 8.240 nan 0.000 0.533 239 F N 1.298 121.218 119.950 -0.050 0.000 2.216 239 F HA 0.001 4.528 4.527 -0.001 0.000 0.300 239 F C 2.258 178.035 175.800 -0.037 0.000 1.085 239 F CA 1.508 59.522 58.000 0.024 0.000 1.326 239 F CB 0.125 39.162 39.000 0.062 0.000 1.027 239 F HN 0.605 nan 8.300 nan 0.000 0.497 240 E N 0.002 120.210 120.200 0.014 0.000 2.204 240 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 240 E C 1.522 177.995 176.600 -0.211 0.000 0.990 240 E CA 1.136 57.498 56.400 -0.063 0.000 0.821 240 E CB -0.489 29.198 29.700 -0.023 0.000 0.750 240 E HN 0.527 nan 8.360 nan 0.000 0.477 241 D N 0.612 120.769 120.400 -0.404 0.000 2.378 241 D HA -0.044 4.596 4.640 -0.001 0.000 0.227 241 D C 1.818 177.911 176.300 -0.345 0.000 1.012 241 D CA 0.161 53.846 54.000 -0.525 0.000 0.905 241 D CB -0.104 40.061 40.800 -1.059 0.000 0.895 241 D HN 0.266 nan 8.370 nan 0.000 0.532 242 I N 0.835 121.247 120.570 -0.263 0.000 2.423 242 I HA -0.271 3.898 4.170 -0.001 0.000 0.254 242 I C 2.397 178.422 176.117 -0.153 0.000 1.151 242 I CA 0.887 62.106 61.300 -0.135 0.000 1.421 242 I CB -0.093 37.732 38.000 -0.291 0.000 1.079 242 I HN -0.065 nan 8.210 nan 0.000 0.431 243 R N 0.977 121.387 120.500 -0.151 0.000 2.105 243 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 243 R C 2.161 178.410 176.300 -0.084 0.000 1.135 243 R CA 1.347 57.379 56.100 -0.113 0.000 0.967 243 R CB -0.297 29.950 30.300 -0.089 0.000 0.861 243 R HN 0.417 nan 8.270 nan 0.000 0.442 244 K N 0.415 120.775 120.400 -0.067 0.000 2.211 244 K HA -0.008 4.311 4.320 -0.001 0.000 0.203 244 K C 0.766 177.358 176.600 -0.015 0.000 1.050 244 K CA 0.487 56.756 56.287 -0.030 0.000 0.945 244 K CB -0.077 32.419 32.500 -0.006 0.000 0.732 244 K HN 0.105 nan 8.250 nan 0.000 0.451 245 L N 1.472 122.686 121.223 -0.014 0.000 2.467 245 L HA 0.013 4.352 4.340 -0.001 0.000 0.270 245 L C 0.557 177.386 176.870 -0.069 0.000 1.205 245 L CA -0.266 54.557 54.840 -0.028 0.000 0.828 245 L CB 0.840 42.876 42.059 -0.038 0.000 1.101 245 L HN 0.028 nan 8.230 nan 0.000 0.479 246 S N 0.033 115.695 115.700 -0.062 0.000 2.655 246 S HA 0.050 4.520 4.470 -0.001 0.000 0.265 246 S C 0.694 175.239 174.600 -0.093 0.000 1.240 246 S CA -0.790 57.370 58.200 -0.067 0.000 0.986 246 S CB 0.925 64.096 63.200 -0.048 0.000 0.985 246 S HN 0.588 nan 8.310 nan 0.000 0.562 247 D N 0.792 121.143 120.400 -0.083 0.000 2.144 247 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 247 D C 1.952 178.207 176.300 -0.075 0.000 0.984 247 D CA 0.835 54.781 54.000 -0.090 0.000 0.834 247 D CB 0.004 40.763 40.800 -0.069 0.000 0.955 247 D HN 0.280 nan 8.370 nan 0.000 0.465 248 R N 0.993 121.460 120.500 -0.056 0.000 2.091 248 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 248 R C 1.650 177.922 176.300 -0.046 0.000 1.136 248 R CA 1.039 57.113 56.100 -0.043 0.000 0.959 248 R CB -0.686 29.593 30.300 -0.035 0.000 0.856 248 R HN 0.257 nan 8.270 nan 0.000 0.437 249 D N 0.402 120.767 120.400 -0.058 0.000 2.117 249 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 249 D C 2.020 178.281 176.300 -0.064 0.000 0.987 249 D CA 0.889 54.853 54.000 -0.059 0.000 0.829 249 D CB -0.271 40.490 40.800 -0.066 0.000 0.961 249 D HN 0.197 nan 8.370 nan 0.000 0.460 250 I N 0.156 120.661 120.570 -0.109 0.000 2.226 250 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 250 I C 1.969 178.071 176.117 -0.025 0.000 1.100 250 I CA 0.496 61.714 61.300 -0.137 0.000 1.374 250 I CB -0.112 37.716 38.000 -0.286 0.000 1.057 250 I HN -0.067 nan 8.210 nan 0.000 0.413 251 I N 0.652 121.203 120.570 -0.031 0.000 2.151 251 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 251 I C 2.494 178.618 176.117 0.011 0.000 1.080 251 I CA 1.656 62.953 61.300 -0.005 0.000 1.339 251 I CB -0.570 37.421 38.000 -0.016 0.000 1.039 251 I HN 0.211 nan 8.210 nan 0.000 0.409 252 E N -0.050 120.152 120.200 0.002 0.000 2.150 252 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 252 E C 2.419 179.034 176.600 0.026 0.000 0.985 252 E CA 1.105 57.509 56.400 0.007 0.000 0.814 252 E CB -0.272 29.423 29.700 -0.008 0.000 0.752 252 E HN 0.505 nan 8.360 nan 0.000 0.466 253 I N 0.743 121.343 120.570 0.050 0.000 2.252 253 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 253 I C 2.361 178.548 176.117 0.115 0.000 1.102 253 I CA 0.749 62.109 61.300 0.100 0.000 1.385 253 I CB -0.212 37.900 38.000 0.187 0.000 1.064 253 I HN 0.020 nan 8.210 nan 0.000 0.414 254 L N 0.445 121.744 121.223 0.126 0.000 2.191 254 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 254 L C 2.352 179.252 176.870 0.051 0.000 1.103 254 L CA 1.320 56.215 54.840 0.091 0.000 0.769 254 L CB -0.497 41.611 42.059 0.082 0.000 0.908 254 L HN 0.181 nan 8.230 nan 0.000 0.438 255 K N -0.953 119.472 120.400 0.041 0.000 2.283 255 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 255 K C 1.886 178.503 176.600 0.027 0.000 1.048 255 K CA 0.987 57.290 56.287 0.028 0.000 0.948 255 K CB 0.116 32.627 32.500 0.019 0.000 0.742 255 K HN 0.187 nan 8.250 nan 0.000 0.458 256 V N 0.557 120.490 119.914 0.033 0.000 3.013 256 V HA 0.027 4.146 4.120 -0.001 0.000 0.238 256 V C 0.470 176.583 176.094 0.032 0.000 1.161 256 V CA -0.102 62.215 62.300 0.028 0.000 1.170 256 V CB 0.802 32.639 31.823 0.024 0.000 0.917 256 V HN 0.039 nan 8.190 nan 0.000 0.478 257 V N 1.644 121.583 119.914 0.041 0.000 2.740 257 V HA 0.298 4.418 4.120 -0.001 0.000 0.303 257 V C 0.171 176.287 176.094 0.036 0.000 1.054 257 V CA -0.330 61.992 62.300 0.037 0.000 1.106 257 V CB 0.536 32.377 31.823 0.031 0.000 0.957 257 V HN 0.593 nan 8.190 nan 0.000 0.486 258 D N 2.674 123.094 120.400 0.032 0.000 2.414 258 D HA 0.102 4.741 4.640 -0.001 0.000 0.242 258 D C 0.988 177.320 176.300 0.054 0.000 1.129 258 D CA 0.232 54.253 54.000 0.035 0.000 0.885 258 D CB 1.298 42.111 40.800 0.021 0.000 1.198 258 D HN 0.808 nan 8.370 nan 0.000 0.437 259 K N 2.655 123.099 120.400 0.074 0.000 2.026 259 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 259 K C 1.224 177.858 176.600 0.057 0.000 1.048 259 K CA 1.129 57.499 56.287 0.139 0.000 0.929 259 K CB 0.018 32.596 32.500 0.129 0.000 0.713 259 K HN 0.415 nan 8.250 nan 0.000 0.439 260 N N 0.256 118.952 118.700 -0.007 0.000 2.120 260 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 260 N C 1.736 177.219 175.510 -0.044 0.000 1.024 260 N CA 1.813 54.829 53.050 -0.056 0.000 0.852 260 N CB -0.745 37.715 38.487 -0.045 0.000 1.003 260 N HN 0.255 nan 8.380 nan 0.000 0.424 261 T N 1.856 116.403 114.554 -0.013 0.000 2.708 261 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 261 T C 2.000 176.698 174.700 -0.003 0.000 1.037 261 T CA 0.667 62.761 62.100 -0.009 0.000 1.146 261 T CB -0.367 68.505 68.868 0.006 0.000 0.865 261 T HN 0.069 nan 8.240 nan 0.000 0.435 262 L N 0.554 121.794 121.223 0.027 0.000 2.056 262 L HA 0.077 4.417 4.340 -0.001 0.000 0.207 262 L C 2.383 179.329 176.870 0.128 0.000 1.078 262 L CA 1.614 56.479 54.840 0.042 0.000 0.749 262 L CB -0.590 41.487 42.059 0.030 0.000 0.901 262 L HN 0.251 nan 8.230 nan 0.000 0.433 263 M N -1.286 118.343 119.600 0.048 0.000 2.065 263 M HA -0.272 4.208 4.480 -0.001 0.000 0.259 263 M C 2.118 178.356 176.300 -0.103 0.000 1.069 263 M CA 1.706 56.877 55.300 -0.216 0.000 1.110 263 M CB -0.401 31.888 32.600 -0.518 0.000 1.328 263 M HN 0.227 nan 8.290 nan 0.000 0.405 264 I N 0.246 120.761 120.570 -0.091 0.000 2.179 264 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 264 I C 2.704 178.774 176.117 -0.078 0.000 1.088 264 I CA 1.614 62.866 61.300 -0.079 0.000 1.357 264 I CB -1.519 36.438 38.000 -0.072 0.000 1.051 264 I HN 0.256 nan 8.210 nan 0.000 0.409 265 A N 0.894 123.667 122.820 -0.079 0.000 1.908 265 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 265 A C 2.316 179.829 177.584 -0.119 0.000 1.181 265 A CA 1.405 53.345 52.037 -0.161 0.000 0.627 265 A CB -0.851 18.084 19.000 -0.108 0.000 0.818 265 A HN 0.445 nan 8.150 nan 0.000 0.445 266 L N -0.552 120.696 121.223 0.041 0.000 2.478 266 L HA -0.028 4.312 4.340 -0.001 0.000 0.223 266 L C 2.212 179.129 176.870 0.080 0.000 1.140 266 L CA 0.103 55.027 54.840 0.140 0.000 0.842 266 L CB -0.361 41.836 42.059 0.231 0.000 0.953 266 L HN 0.381 nan 8.230 nan 0.000 0.452 267 L N -0.167 121.062 121.223 0.011 0.000 2.046 267 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 267 L C 2.023 178.891 176.870 -0.003 0.000 1.077 267 L CA 1.416 56.255 54.840 -0.003 0.000 0.747 267 L CB -0.661 41.378 42.059 -0.033 0.000 0.896 267 L HN 0.327 nan 8.230 nan 0.000 0.432 268 G N -0.796 107.984 108.800 -0.033 0.000 3.518 268 G HA2 0.471 4.431 3.960 -0.001 0.000 0.273 268 G HA3 0.471 4.431 3.960 -0.001 0.000 0.273 268 G C 0.120 175.017 174.900 -0.005 0.000 1.199 268 G CA 0.258 45.338 45.100 -0.035 0.000 0.899 268 G HN 0.284 nan 8.290 nan 0.000 0.533 269 A N 0.584 123.445 122.820 0.068 0.000 2.320 269 A HA 0.855 5.174 4.320 -0.001 0.000 0.334 269 A C -2.472 175.206 177.584 0.156 0.000 1.147 269 A CA -1.453 50.699 52.037 0.192 0.000 0.820 269 A CB 1.336 20.563 19.000 0.379 0.000 1.218 269 A HN 0.139 nan 8.150 nan 0.000 0.482 270 P HA 0.167 nan 4.420 nan 0.000 0.270 270 P C 0.506 177.869 177.300 0.106 0.000 1.223 270 P CA -0.082 63.081 63.100 0.106 0.000 0.785 270 P CB 0.666 32.419 31.700 0.088 0.000 0.923 271 E N 1.532 121.778 120.200 0.076 0.000 2.110 271 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 271 E C 1.316 177.956 176.600 0.067 0.000 0.988 271 E CA 1.759 58.202 56.400 0.072 0.000 0.804 271 E CB -0.548 29.183 29.700 0.052 0.000 0.745 271 E HN 0.518 nan 8.360 nan 0.000 0.458 272 D N -0.066 120.364 120.400 0.049 0.000 2.178 272 D HA -0.174 4.466 4.640 -0.001 0.000 0.202 272 D C 2.000 178.316 176.300 0.026 0.000 0.974 272 D CA 0.855 54.871 54.000 0.028 0.000 0.841 272 D CB -0.321 40.485 40.800 0.009 0.000 0.953 272 D HN 0.376 nan 8.370 nan 0.000 0.478 273 I N 0.434 121.039 120.570 0.059 0.000 2.406 273 I HA -0.153 4.017 4.170 -0.001 0.000 0.249 273 I C 2.559 178.792 176.117 0.193 0.000 1.122 273 I CA 0.540 61.886 61.300 0.077 0.000 1.431 273 I CB -0.094 37.968 38.000 0.103 0.000 1.087 273 I HN -0.126 nan 8.210 nan 0.000 0.424 274 K N 0.556 121.076 120.400 0.200 0.000 2.009 274 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 274 K C 2.170 178.867 176.600 0.161 0.000 1.049 274 K CA 1.306 57.724 56.287 0.219 0.000 0.929 274 K CB -0.159 32.444 32.500 0.171 0.000 0.714 274 K HN 0.226 nan 8.250 nan 0.000 0.440 275 Q N 0.848 120.703 119.800 0.092 0.000 2.226 275 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 275 Q C 1.913 177.916 176.000 0.006 0.000 0.975 275 Q CA 1.235 57.066 55.803 0.046 0.000 0.866 275 Q CB -0.112 28.642 28.738 0.027 0.000 0.915 275 Q HN 0.267 nan 8.270 nan 0.000 0.440 276 K N -0.194 120.191 120.400 -0.025 0.000 2.057 276 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 276 K C 1.744 178.218 176.600 -0.210 0.000 1.049 276 K CA 1.061 57.260 56.287 -0.146 0.000 0.931 276 K CB -0.043 32.313 32.500 -0.240 0.000 0.714 276 K HN 0.020 nan 8.250 nan 0.000 0.440 277 F N 0.656 120.564 119.950 -0.071 0.000 2.149 277 F HA -0.004 4.522 4.527 -0.001 0.000 0.294 277 F C 1.896 177.599 175.800 -0.163 0.000 1.095 277 F CA 0.855 58.785 58.000 -0.118 0.000 1.276 277 F CB -0.306 38.613 39.000 -0.134 0.000 1.023 277 F HN -0.082 nan 8.300 nan 0.000 0.480 278 L N -0.187 121.061 121.223 0.040 0.000 2.079 278 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 278 L C 2.502 179.356 176.870 -0.027 0.000 1.081 278 L CA 1.653 56.469 54.840 -0.041 0.000 0.752 278 L CB -0.927 41.136 42.059 0.007 0.000 0.896 278 L HN 0.236 nan 8.230 nan 0.000 0.433 279 S N -1.288 114.401 115.700 -0.019 0.000 2.515 279 S HA -0.059 4.411 4.470 -0.001 0.000 0.231 279 S C 1.481 176.061 174.600 -0.032 0.000 0.987 279 S CA 0.656 58.842 58.200 -0.024 0.000 0.936 279 S CB -0.268 62.915 63.200 -0.029 0.000 0.766 279 S HN 0.438 nan 8.310 nan 0.000 0.528 280 N N 0.568 119.245 118.700 -0.039 0.000 2.236 280 N HA 0.339 5.079 4.740 -0.001 0.000 0.196 280 N C 0.110 175.605 175.510 -0.026 0.000 1.114 280 N CA 0.190 53.218 53.050 -0.037 0.000 0.859 280 N CB 0.135 38.590 38.487 -0.054 0.000 0.982 280 N HN 0.523 nan 8.380 nan 0.000 0.493 281 M N 0.050 119.630 119.600 -0.034 0.000 2.363 281 M HA 0.203 4.683 4.480 -0.001 0.000 0.280 281 M C 0.971 177.260 176.300 -0.017 0.000 1.182 281 M CA -0.571 54.709 55.300 -0.034 0.000 0.974 281 M CB 0.875 33.432 32.600 -0.071 0.000 1.452 281 M HN -0.110 nan 8.290 nan 0.000 0.507 282 S N -0.286 115.410 115.700 -0.007 0.000 2.614 282 S HA 0.181 4.651 4.470 -0.001 0.000 0.265 282 S C 0.752 175.356 174.600 0.008 0.000 1.303 282 S CA -0.696 57.505 58.200 0.002 0.000 1.000 282 S CB 1.136 64.341 63.200 0.008 0.000 0.935 282 S HN 0.798 nan 8.310 nan 0.000 0.551 283 K N 1.358 121.764 120.400 0.010 0.000 2.044 283 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 283 K C 2.462 179.077 176.600 0.025 0.000 1.049 283 K CA 1.814 58.110 56.287 0.016 0.000 0.927 283 K CB -0.291 32.218 32.500 0.014 0.000 0.713 283 K HN 0.815 nan 8.250 nan 0.000 0.443 284 R N -0.165 120.350 120.500 0.026 0.000 2.090 284 R HA 0.006 4.346 4.340 -0.001 0.000 0.228 284 R C 2.202 178.531 176.300 0.048 0.000 1.110 284 R CA 1.174 57.294 56.100 0.033 0.000 0.973 284 R CB -0.518 29.798 30.300 0.027 0.000 0.869 284 R HN 0.147 nan 8.270 nan 0.000 0.440 285 A N 1.673 124.520 122.820 0.045 0.000 1.898 285 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 285 A C 2.522 180.160 177.584 0.090 0.000 1.181 285 A CA 1.440 53.516 52.037 0.065 0.000 0.620 285 A CB -0.657 18.368 19.000 0.041 0.000 0.819 285 A HN 0.533 nan 8.150 nan 0.000 0.442 286 A N -0.113 122.736 122.820 0.049 0.000 1.902 286 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 286 A C 2.146 179.801 177.584 0.119 0.000 1.181 286 A CA 1.964 54.033 52.037 0.053 0.000 0.623 286 A CB -0.470 18.538 19.000 0.014 0.000 0.818 286 A HN 0.544 nan 8.150 nan 0.000 0.443 287 K N -0.735 119.717 120.400 0.086 0.000 2.026 287 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 287 K C 1.910 178.568 176.600 0.096 0.000 1.048 287 K CA 1.694 58.029 56.287 0.080 0.000 0.929 287 K CB -0.316 32.215 32.500 0.053 0.000 0.713 287 K HN 0.327 nan 8.250 nan 0.000 0.439 288 L N 0.812 122.094 121.223 0.099 0.000 2.131 288 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 288 L C 1.942 178.885 176.870 0.122 0.000 1.092 288 L CA 1.451 56.344 54.840 0.090 0.000 0.759 288 L CB -0.595 41.510 42.059 0.077 0.000 0.903 288 L HN 0.229 nan 8.230 nan 0.000 0.435 289 F N -0.579 119.378 119.950 0.012 0.000 2.113 289 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 289 F C 2.107 177.913 175.800 0.010 0.000 1.103 289 F CA 1.717 59.723 58.000 0.009 0.000 1.248 289 F CB -0.130 38.879 39.000 0.015 0.000 0.999 289 F HN 0.016 nan 8.300 nan 0.000 0.475 290 L N -0.060 121.316 121.223 0.256 0.000 2.046 290 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 290 L C 2.323 179.213 176.870 0.033 0.000 1.077 290 L CA 1.657 56.579 54.840 0.137 0.000 0.747 290 L CB -0.742 41.398 42.059 0.136 0.000 0.896 290 L HN 0.191 nan 8.230 nan 0.000 0.432 291 E N -0.081 120.138 120.200 0.031 0.000 2.047 291 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 291 E C 1.739 178.317 176.600 -0.036 0.000 0.987 291 E CA 1.243 57.644 56.400 0.002 0.000 0.799 291 E CB -0.029 29.680 29.700 0.013 0.000 0.752 291 E HN 0.448 nan 8.360 nan 0.000 0.449 292 D N 0.269 120.628 120.400 -0.068 0.000 2.219 292 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 292 D C 1.880 178.081 176.300 -0.165 0.000 0.970 292 D CA 0.814 54.745 54.000 -0.116 0.000 0.851 292 D CB -0.061 40.652 40.800 -0.145 0.000 0.943 292 D HN 0.191 nan 8.370 nan 0.000 0.488 293 M N 0.292 119.770 119.600 -0.204 0.000 2.117 293 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 293 M C 2.164 178.406 176.300 -0.096 0.000 1.065 293 M CA 1.235 56.423 55.300 -0.186 0.000 1.114 293 M CB -0.158 32.347 32.600 -0.157 0.000 1.361 293 M HN -0.015 nan 8.290 nan 0.000 0.408 294 E N 0.217 120.381 120.200 -0.061 0.000 2.150 294 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 294 E C 1.822 178.397 176.600 -0.042 0.000 0.985 294 E CA 1.001 57.378 56.400 -0.038 0.000 0.814 294 E CB 0.067 29.755 29.700 -0.020 0.000 0.752 294 E HN 0.469 nan 8.360 nan 0.000 0.466 295 A N 0.874 123.663 122.820 -0.052 0.000 2.076 295 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 295 A C 2.081 179.634 177.584 -0.051 0.000 1.160 295 A CA 0.869 52.877 52.037 -0.048 0.000 0.653 295 A CB -0.521 18.448 19.000 -0.052 0.000 0.801 295 A HN 0.302 nan 8.150 nan 0.000 0.455 296 L N -1.397 119.787 121.223 -0.065 0.000 2.083 296 L HA 0.079 4.418 4.340 -0.001 0.000 0.209 296 L C 1.761 178.603 176.870 -0.046 0.000 1.083 296 L CA 0.702 55.505 54.840 -0.062 0.000 0.752 296 L CB -1.100 40.911 42.059 -0.079 0.000 0.899 296 L HN 0.673 nan 8.230 nan 0.000 0.433 297 G N -0.182 108.594 108.800 -0.040 0.000 2.593 297 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.237 297 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.237 297 G C -2.372 172.510 174.900 -0.030 0.000 1.312 297 G CA -0.378 44.704 45.100 -0.030 0.000 0.896 297 G HN 0.178 nan 8.290 nan 0.000 0.574 298 P HA 0.492 nan 4.420 nan 0.000 0.276 298 P C -0.415 176.868 177.300 -0.028 0.000 1.264 298 P CA -0.052 63.034 63.100 -0.024 0.000 0.769 298 P CB 1.130 32.819 31.700 -0.019 0.000 0.840 299 V N 4.902 124.797 119.914 -0.031 0.000 2.459 299 V HA 0.231 4.350 4.120 -0.001 0.000 0.295 299 V C 0.858 176.933 176.094 -0.033 0.000 1.029 299 V CA -0.888 61.391 62.300 -0.035 0.000 0.874 299 V CB 1.631 33.427 31.823 -0.044 0.000 0.985 299 V HN 0.441 nan 8.190 nan 0.000 0.438 300 K N 3.071 123.453 120.400 -0.031 0.000 2.485 300 K HA 0.091 4.410 4.320 -0.001 0.000 0.277 300 K C 1.063 177.643 176.600 -0.034 0.000 0.990 300 K CA -0.009 56.261 56.287 -0.029 0.000 0.994 300 K CB 0.696 33.180 32.500 -0.026 0.000 0.906 300 K HN 0.545 nan 8.250 nan 0.000 0.488 301 K N 0.879 121.260 120.400 -0.032 0.000 2.097 301 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 301 K C 2.124 178.699 176.600 -0.042 0.000 1.049 301 K CA 1.932 58.197 56.287 -0.037 0.000 0.933 301 K CB -0.103 32.379 32.500 -0.030 0.000 0.717 301 K HN 0.666 nan 8.250 nan 0.000 0.442 302 S N 1.383 117.063 115.700 -0.033 0.000 2.400 302 S HA -0.155 4.314 4.470 -0.001 0.000 0.232 302 S C 1.765 176.343 174.600 -0.037 0.000 1.025 302 S CA 1.011 59.192 58.200 -0.031 0.000 0.993 302 S CB -0.156 63.030 63.200 -0.023 0.000 0.808 302 S HN 0.220 nan 8.310 nan 0.000 0.478 303 E N 1.362 121.538 120.200 -0.040 0.000 2.112 303 E HA 0.130 4.479 4.350 -0.001 0.000 0.190 303 E C 2.139 178.702 176.600 -0.061 0.000 0.979 303 E CA 0.659 57.033 56.400 -0.044 0.000 0.814 303 E CB -0.396 29.280 29.700 -0.040 0.000 0.762 303 E HN 0.600 nan 8.360 nan 0.000 0.460 304 I N 1.319 121.846 120.570 -0.072 0.000 2.226 304 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 304 I C 2.264 178.298 176.117 -0.139 0.000 1.100 304 I CA 1.228 62.466 61.300 -0.104 0.000 1.374 304 I CB -0.250 37.691 38.000 -0.099 0.000 1.057 304 I HN 0.076 nan 8.210 nan 0.000 0.413 305 E N 0.805 120.940 120.200 -0.108 0.000 2.058 305 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 305 E C 2.177 178.727 176.600 -0.083 0.000 0.997 305 E CA 1.360 57.698 56.400 -0.103 0.000 0.801 305 E CB -0.116 29.546 29.700 -0.062 0.000 0.746 305 E HN 0.352 nan 8.360 nan 0.000 0.450 306 K N 0.676 121.041 120.400 -0.059 0.000 2.032 306 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 306 K C 2.144 178.722 176.600 -0.037 0.000 1.048 306 K CA 1.299 57.564 56.287 -0.036 0.000 0.927 306 K CB -0.127 32.356 32.500 -0.028 0.000 0.712 306 K HN 0.097 nan 8.250 nan 0.000 0.441 307 A N 0.995 123.780 122.820 -0.059 0.000 1.933 307 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 307 A C 2.026 179.575 177.584 -0.060 0.000 1.175 307 A CA 1.408 53.414 52.037 -0.051 0.000 0.628 307 A CB -0.479 18.481 19.000 -0.066 0.000 0.814 307 A HN 0.474 nan 8.150 nan 0.000 0.444 308 Q N -0.559 119.137 119.800 -0.173 0.000 2.050 308 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 308 Q C 2.332 178.361 176.000 0.048 0.000 0.980 308 Q CA 1.855 57.486 55.803 -0.286 0.000 0.840 308 Q CB -0.253 28.092 28.738 -0.654 0.000 0.898 308 Q HN 0.873 nan 8.270 nan 0.000 0.424 309 R N 0.287 120.805 120.500 0.030 0.000 2.148 309 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 309 R C 1.847 178.207 176.300 0.100 0.000 1.103 309 R CA 1.275 57.429 56.100 0.091 0.000 0.983 309 R CB -0.249 30.083 30.300 0.053 0.000 0.874 309 R HN 0.264 nan 8.270 nan 0.000 0.451 310 Q N 0.931 120.773 119.800 0.070 0.000 2.079 310 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 310 Q C 2.267 178.326 176.000 0.098 0.000 0.974 310 Q CA 1.753 57.595 55.803 0.065 0.000 0.840 310 Q CB 0.047 28.808 28.738 0.037 0.000 0.898 310 Q HN 0.219 nan 8.270 nan 0.000 0.430 311 V N 0.143 120.147 119.914 0.150 0.000 2.343 311 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 311 V C 2.200 178.424 176.094 0.216 0.000 1.051 311 V CA 1.378 63.800 62.300 0.204 0.000 1.036 311 V CB -0.429 31.602 31.823 0.347 0.000 0.654 311 V HN 0.189 nan 8.190 nan 0.000 0.451 312 V N 0.614 120.692 119.914 0.273 0.000 2.343 312 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 312 V C 2.354 178.519 176.094 0.118 0.000 1.051 312 V CA 1.974 64.431 62.300 0.262 0.000 1.036 312 V CB -0.867 31.165 31.823 0.347 0.000 0.654 312 V HN 0.566 nan 8.190 nan 0.000 0.451 313 N N 0.326 119.085 118.700 0.097 0.000 2.104 313 N HA -0.124 4.616 4.740 -0.001 0.000 0.190 313 N C 1.768 177.289 175.510 0.017 0.000 1.024 313 N CA 1.671 54.750 53.050 0.048 0.000 0.853 313 N CB -0.343 38.172 38.487 0.046 0.000 1.008 313 N HN 0.437 nan 8.380 nan 0.000 0.424 314 I N 0.910 121.498 120.570 0.030 0.000 2.226 314 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 314 I C 2.029 178.129 176.117 -0.029 0.000 1.100 314 I CA 0.815 62.123 61.300 0.013 0.000 1.374 314 I CB -0.154 37.869 38.000 0.038 0.000 1.057 314 I HN 0.039 nan 8.210 nan 0.000 0.413 315 I N 0.243 120.783 120.570 -0.050 0.000 2.286 315 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 315 I C 2.690 178.628 176.117 -0.298 0.000 1.115 315 I CA 1.169 62.356 61.300 -0.187 0.000 1.392 315 I CB -0.378 37.463 38.000 -0.265 0.000 1.065 315 I HN 0.171 nan 8.210 nan 0.000 0.418 316 R N 0.929 121.293 120.500 -0.228 0.000 2.091 316 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 316 R C 2.252 178.479 176.300 -0.122 0.000 1.136 316 R CA 1.386 57.376 56.100 -0.185 0.000 0.959 316 R CB -0.324 29.928 30.300 -0.080 0.000 0.856 316 R HN 0.367 nan 8.270 nan 0.000 0.437 317 K N -0.071 120.280 120.400 -0.082 0.000 2.152 317 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 317 K C 2.134 178.695 176.600 -0.065 0.000 1.048 317 K CA 1.305 57.558 56.287 -0.056 0.000 0.933 317 K CB -0.010 32.470 32.500 -0.034 0.000 0.721 317 K HN 0.106 nan 8.250 nan 0.000 0.447 318 M N 0.298 119.844 119.600 -0.089 0.000 2.132 318 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 318 M C 2.161 178.404 176.300 -0.094 0.000 1.065 318 M CA 1.592 56.840 55.300 -0.086 0.000 1.122 318 M CB -0.813 31.726 32.600 -0.101 0.000 1.365 318 M HN 0.127 nan 8.290 nan 0.000 0.411 319 I N 0.550 121.040 120.570 -0.134 0.000 2.394 319 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 319 I C 1.291 177.369 176.117 -0.066 0.000 1.136 319 I CA 1.028 62.261 61.300 -0.112 0.000 1.425 319 I CB -0.585 37.322 38.000 -0.155 0.000 1.079 319 I HN 0.221 nan 8.210 nan 0.000 0.425 320 D N 0.401 120.765 120.400 -0.061 0.000 2.363 320 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 320 D C 1.501 177.783 176.300 -0.030 0.000 0.994 320 D CA 0.735 54.712 54.000 -0.038 0.000 0.890 320 D CB 0.278 41.058 40.800 -0.032 0.000 0.906 320 D HN 0.504 nan 8.370 nan 0.000 0.530 321 E N -1.001 119.178 120.200 -0.035 0.000 3.387 321 E HA 0.277 4.627 4.350 -0.001 0.000 0.200 321 E C 1.663 178.247 176.600 -0.027 0.000 1.248 321 E CA 0.224 56.608 56.400 -0.027 0.000 1.240 321 E CB -0.087 29.598 29.700 -0.025 0.000 2.409 321 E HN 0.077 nan 8.360 nan 0.000 0.533 322 G N 1.170 109.951 108.800 -0.032 0.000 2.688 322 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.214 322 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.214 322 G C 0.360 175.240 174.900 -0.033 0.000 1.211 322 G CA -0.167 44.915 45.100 -0.029 0.000 0.853 322 G HN -0.050 nan 8.290 nan 0.000 0.591 323 K N 1.081 121.454 120.400 -0.044 0.000 2.430 323 K HA 0.227 4.546 4.320 -0.001 0.000 0.280 323 K C 0.204 176.778 176.600 -0.043 0.000 1.063 323 K CA -0.104 56.154 56.287 -0.047 0.000 1.071 323 K CB 0.156 32.616 32.500 -0.066 0.000 0.899 323 K HN 0.326 nan 8.250 nan 0.000 0.473 324 I N 2.348 122.901 120.570 -0.029 0.000 2.575 324 I HA 0.427 4.597 4.170 -0.001 0.000 0.285 324 I C 0.985 177.096 176.117 -0.010 0.000 1.085 324 I CA 0.425 61.714 61.300 -0.019 0.000 1.403 324 I CB 0.898 38.890 38.000 -0.013 0.000 1.409 324 I HN 0.875 nan 8.210 nan 0.000 0.557 325 E N 0.000 120.200 120.200 -0.000 0.000 2.725 325 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 325 E CA 0.000 56.415 56.400 0.025 0.000 0.976 325 E CB 0.000 29.726 29.700 0.043 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440